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CAS 956624-58-1 3-(4-ETHYLPHENYL)-1-(2-METHYLPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 956624-58-1

3-(4-ETHYLPHENYL)-1-(2-METHYLPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-211223
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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: 0.25g
  • 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 956624-58-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

956624-58-1 / 3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid

Standard CAS: 956624-58-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
956624-58-1
Multi CAS
No
Molecular Formula
C19H18N2O2
Molecular Weight
306.400000
Exact Mass
306.136828
InChI
InChI=1S/C19H18N2O2/c1-3-14-8-10-15(11-9-14)18-16(19(22)23)12-21(20-18)17-7-5-4-6-13(17)2/h4-12H,3H2,1-2H3,(H,22,23)
InChIKey
GSVUCMSCGKUEBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.07
TPSA
55.12

LogP / Solubility

WLOGP
4.11
MLOGP
3.63
XLogP3
4.2
Consensus LogP
3.98
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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