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CAS 1229025-67-5 3-(3,5-Dimethyl-4-pyrazolyl)benzoic Acid molecular structure lightbox
CAS RN: 1229025-67-5

3-(3,5-Dimethyl-4-pyrazolyl)benzoic Acid

  • Product code: SSC-026606
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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: 5g, 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1229025-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1229025-67-5 / 3-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid

Standard CAS: 1229025-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1229025-67-5
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
CC1=C(C(=NN1)C)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-4-3-5-10(6-9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
JUMMUZIWYCEJRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.46
TPSA
65.98

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

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

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