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CAS 1230878-51-9 4,4′-bis(1H-pyrazol-4-yl)biphenyl, 4,4′-di(1H-pyrazol-4-yl)biphenyl molecular structure lightbox
CAS RN: 1230878-51-9

4,4′-bis(1H-pyrazol-4-yl)biphenyl, 4,4′-di(1H-pyrazol-4-yl)biphenyl

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250527 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1230878-51-9
  • Purity/Analytical Methods: >99.0%
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1230878-51-9 / 4-[4-[4-(1H-pyrazol-4-yl)phenyl]phenyl]-1H-pyrazole

Standard CAS: 1230878-51-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1230878-51-9
Multi CAS
No
Molecular Formula
C18H14N4
Molecular Weight
286.300000
Exact Mass
286.121846
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C3=CNN=C3)C4=CNN=C4
InChI
InChI=1S/C18H14N4/c1-5-15(17-9-19-20-10-17)6-2-13(1)14-3-7-16(8-4-14)18-11-21-22-12-18/h1-12H,(H,19,20)(H,21,22)
InChIKey
WVTMXJVGEPCRKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
87.04
TPSA
57.36

LogP / Solubility

WLOGP
4.13
MLOGP
3.65
XLogP3
3.4
Consensus LogP
3.73
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53

Drug-likeness / Medicinal Chemistry

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

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