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CAS 1004643-64-4 1-DIFLUOROMETHYL-5-METHYL-1 H-PYRAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1004643-64-4

1-DIFLUOROMETHYL-5-METHYL-1 H-PYRAZOLE-3-CARBOXYLIC ACID

  • Product code: SSC-001040
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1004643-64-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1004643-64-4 / 1-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid

1-(difluoromethyl)-5-methyl-1H-pyrazole-3-carboxylic acid | RefChem:74681 | 831-576-9

Standard CAS: 1004643-64-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1004643-64-4
Multi CAS
Yes
Molecular Formula
C6H6F2N2O2
Molecular Weight
176.120000
Exact Mass
176.039734
SMILES
CC1=CC(=NN1C(F)F)C(=O)O
InChI
InChI=1S/C6H6F2N2O2/c1-3-2-4(5(11)12)9-10(3)6(7)8/h2,6H,1H3,(H,11,12)
InChIKey
TUXYFJUEAARJQQ-UHFFFAOYSA-N
Synonyms
1-(difluoromethyl)-5-methyl-1H-pyrazole-3-carboxylic acid RefChem:74681 831-576-9 1-(difluoromethyl)-5-methyl-pyrazole-3-carboxylic Acid MFCD04970128

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.18
TPSA
55.12

LogP / Solubility

WLOGP
1.28
MLOGP
1.13
XLogP3
1.3
Consensus LogP
1.24
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-2.88

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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