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CAS 1333608-16-4 1H-Pyrazole-3-carboxamide, N-(cyanomethyl)-4,5-dihydro-1,5-diphenyl- molecular structure lightbox
CAS RN: 1333608-16-4

1H-Pyrazole-3-carboxamide, N-(cyanomethyl)-4,5-dihydro-1,5-diphenyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251113 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1333608-16-4
  • Purity/Analytical Methods: >99.0%
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1333608-16-4 / N-(cyanomethyl)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide

Standard CAS: 1333608-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1333608-16-4
Multi CAS
No
Molecular Formula
C18H16N4O
Molecular Weight
304.300000
Exact Mass
304.132411
SMILES
C1C(N(N=C1C(=O)NCC#N)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H16N4O/c19-11-12-20-18(23)16-13-17(14-7-3-1-4-8-14)22(21-16)15-9-5-2-6-10-15/h1-10,17H,12-13H2,(H,20,23)
InChIKey
YORXVQKFXOEWOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.78
TPSA
68.49

LogP / Solubility

WLOGP
2.63
MLOGP
2.33
XLogP3
2.5
Consensus LogP
2.49
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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