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CAS 108446-76-0 3-(3-BIPHENYL-4-YL-1-PHENYL-1H-PYRAZOL-4-YL)-ACRYLIC ACID molecular structure lightbox
CAS RN: 108446-76-0

3-(3-BIPHENYL-4-YL-1-PHENYL-1H-PYRAZOL-4-YL)-ACRYLIC ACID

  • Product code: SSC-009766
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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 108446-76-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

108446-76-0 / (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoic acid

2-Propenoic acid,3-(3-[1,1'-biphenyl]-4-yl-1-phenyl-1H-pyrazol-4-yl)- | 3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoic Acid | C24H18N2O2

Standard CAS: 108446-76-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108446-76-0
Multi CAS
Yes
Molecular Formula
C24H18N2O2
Molecular Weight
366.400000
Exact Mass
366.136828
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NN(C=C3/C=C/C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H18N2O2/c27-23(28)16-15-21-17-26(22-9-5-2-6-10-22)25-24(21)20-13-11-19(12-14-20)18-7-3-1-4-8-18/h1-17H,(H,27,28)/b16-15+
InChIKey
MTNAVQZPGXQKGS-FOCLMDBBSA-N
Synonyms
2-Propenoic acid,3-(3-[1,1'-biphenyl]-4-yl-1-phenyl-1H-pyrazol-4-yl)- 3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoic Acid C24H18N2O2 3-(3-([1,1'-Biphenyl]-4-yl)-1-phenyl-1H-pyrazol-4-yl)acrylic acid 3-[3-([1,1'-Biphenyl]-4-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
23
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
111.11
TPSA
55.12

LogP / Solubility

WLOGP
5.3
MLOGP
4.69
XLogP3
5.1
Consensus LogP
5.03
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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