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CAS 1037456-61-3 5-(3-METHYLPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1037456-61-3

5-(3-METHYLPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

  • Product code: SSC-005356
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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 1037456-61-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1037456-61-3 / 3-(3-methylphenyl)-1H-pyrazole-5-carboxylic acid

5-(3-METHYLPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID | 5-(m-Tolyl)-1H-pyrazole-3-carboxylic acid | 3-(3-methylphenyl)-1H-pyrazole-5-carboxylic acid

Standard CAS: 1037456-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1037456-61-3
Multi CAS
No
Molecular Formula
C11H10N2O2
Molecular Weight
202.210000
Exact Mass
202.074228
SMILES
CC1=CC(=CC=C1)C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C11H10N2O2/c1-7-3-2-4-8(5-7)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKey
SCPNMVJXLTXQPQ-UHFFFAOYSA-N
Synonyms
5-(3-METHYLPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID 5-(m-Tolyl)-1H-pyrazole-3-carboxylic acid 3-(3-methylphenyl)-1H-pyrazole-5-carboxylic acid MFCD05170021 SCHEMBL29114953

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.72
TPSA
65.98

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
2.1
Consensus LogP
2
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.47

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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