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CAS 113100-53-1 1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid molecular structure lightbox
CAS RN: 113100-53-1

1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid

Product Availability

Choose a grade to view its available package options.

9 package records9 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250530 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 100g In stock Shanghai, Tianjin Inquiry
Batchno.20251017 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250227 10g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250116 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260130 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20260430 25g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260325 500g In stock Shanghai Inquiry
Batchno.20260308 5g In stock Shanghai, Shenzhen, Tianjin Inquiry
  • Product code: SSC-013290
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113100-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 1 In Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry
10g ≥97% 0 Out of Stock Shanghai Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

113100-53-1 / 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid | DTXSID20379644 | RefChem:76265

Standard CAS: 113100-53-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113100-53-1
Multi CAS
Yes
Molecular Formula
C6H5F3N2O2
Molecular Weight
194.110000
Exact Mass
194.030312
SMILES
CN1C=C(C(=N1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKey
FZNKJQNEJGXCJH-UHFFFAOYSA-N
Synonyms
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid DTXSID20379644 RefChem:76265 DTXCID80330670 601-232-0

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.17
TPSA
55.12

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
0.7
Consensus LogP
0.95
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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