(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C26H19N5 — CID 7912313

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccccc2)nc2ccccc21
InChIInChI=1S/C26H19N5/c1-30-24-15-9-8-14-23(24)28-26(30)20(17-27)16-21-18-31(22-12-6-3-7-13-22)29-25(21)19-10-4-2-5-11-19/h2-16,18H,1H3/b20-16+
InChIKeyKGIVKOMFIBXVHJ-CAPFRKAQSA-N
MW401.47 g/mol
LogP5.49
Rot. Bonds4

About (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 7912313) has the molecular formula C26H19N5 and a molecular weight of 401.47 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID7912313
Molecular FormulaC26H19N5
Molecular Weight401.47 g/mol
Exact Mass401.16
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccccc2)nc2ccccc21
InChIInChI=1S/C26H19N5/c1-30-24-15-9-8-14-23(24)28-26(30)20(17-27)16-21-18-31(22-12-6-3-7-13-22)29-25(21)19-10-4-2-5-11-19/h2-16,18H,1H3/b20-16+
InChIKeyKGIVKOMFIBXVHJ-CAPFRKAQSA-N
XLogP5.49
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)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

(Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile
CID 93049670
(Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18806671
2-(1-methylbenzimidazol-2-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4701216
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135765506
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 171919271
(Z)-3-(1,3-diphenylpyrazol-4-yl)-2-imidazo[1,2-a]pyridin-2-ylprop-2-enenitrile
CID 25369775
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 2091693
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 7912313) is (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccccc2)nc2ccccc21.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is KGIVKOMFIBXVHJ-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H19N5/c1-30-24-15-9-8-14-23(24)28-26(30)20(17-27)16-21-18-31(22-12-6-3-7-13-22)29-25(21)19-10-4-2-5-11-19/h2-16,18H,1H3/b20-16+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 401.47 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 7912313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).