2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile

C30H22ClN3 — CID 3445126

IUPAC2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H22ClN3/c31-27-15-13-23(14-16-27)26(21-32)19-22-11-17-28(18-12-22)34-30(25-9-5-2-6-10-25)20-29(33-34)24-7-3-1-4-8-24/h1-19,30H,20H2
InChIKeyFJSJHSRGDQOSMQ-UHFFFAOYSA-N
MW459.98 g/mol
LogP7.76
Rot. Bonds5

About 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile

2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile (PubChem CID 3445126) has the molecular formula C30H22ClN3 and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
PubChem CID3445126
Molecular FormulaC30H22ClN3
Molecular Weight459.98 g/mol
Exact Mass459.15
IUPAC Name2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H22ClN3/c31-27-15-13-23(14-16-27)26(21-32)19-22-11-17-28(18-12-22)34-30(25-9-5-2-6-10-25)20-29(33-34)24-7-3-1-4-8-24/h1-19,30H,20H2
InChIKeyFJSJHSRGDQOSMQ-UHFFFAOYSA-N
XLogP7.76
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol
CID 5010578
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(3S)-5-(4-benzylphenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7392937
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
N-[4-[(3S)-5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 40539104
2-(4-chlorophenyl)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazole
CID 3142841
4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 3756212
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile (CID 3445126) is 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile?
The InChIKey is FJSJHSRGDQOSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3/c31-27-15-13-23(14-16-27)26(21-32)19-22-11-17-28(18-12-22)34-30(25-9-5-2-6-10-25)20-29(33-34)24-7-3-1-4-8-24/h1-19,30H,20H2.
What are the key properties of 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile?
2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 459.98 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3445126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).