2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile

C31H21N5 — CID 3444897

IUPAC2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C31H21N5/c32-21-25(31-33-27-13-7-8-14-28(27)34-31)19-22-15-17-26(18-16-22)36-30(24-11-5-2-6-12-24)20-29(35-36)23-9-3-1-4-10-23/h1-20H,(H,33,34)
InChIKeyCHIOHIPGXPBSDV-UHFFFAOYSA-N
MW463.54 g/mol
LogP7.15
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile (PubChem CID 3444897) has the molecular formula C31H21N5 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
PubChem CID3444897
Molecular FormulaC31H21N5
Molecular Weight463.54 g/mol
Exact Mass463.18
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C31H21N5/c32-21-25(31-33-27-13-7-8-14-28(27)34-31)19-22-15-17-26(18-16-22)36-30(24-11-5-2-6-12-24)20-29(35-36)23-9-3-1-4-10-23/h1-20H,(H,33,34)
InChIKeyCHIOHIPGXPBSDV-UHFFFAOYSA-N
XLogP7.15
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
CID 4668002
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
1,3,5-triphenylpyrazole
CID 626614
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887
(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile
CID 110170088
2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
CID 126072028

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile (CID 3444897) is 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
The InChIKey is CHIOHIPGXPBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5/c32-21-25(31-33-27-13-7-8-14-28(27)34-31)19-22-15-17-26(18-16-22)36-30(24-11-5-2-6-12-24)20-29(35-36)23-9-3-1-4-10-23/h1-20H,(H,33,34).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile has a molecular weight of 463.54 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3444897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).