(Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile

C25H18N6 — CID 93049670

IUPAC(Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccnc2)nc2ccccc21
InChIInChI=1S/C25H18N6/c1-30-23-12-6-5-11-22(23)28-25(30)19(15-26)14-20-17-31(21-9-3-2-4-10-21)29-24(20)18-8-7-13-27-16-18/h2-14,16-17H,1H3/b19-14-
InChIKeyGXEFDLRPABGGRY-RGEXLXHISA-N
MW402.46 g/mol
LogP4.89
Rot. Bonds4

About (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile

(Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 93049670) has the molecular formula C25H18N6 and a molecular weight of 402.46 g/mol. Its IUPAC name is (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile
PubChem CID93049670
Molecular FormulaC25H18N6
Molecular Weight402.46 g/mol
Exact Mass402.16
IUPAC Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccnc2)nc2ccccc21
InChIInChI=1S/C25H18N6/c1-30-23-12-6-5-11-22(23)28-25(30)19(15-26)14-20-17-31(21-9-3-2-4-10-21)29-24(20)18-8-7-13-27-16-18/h2-14,16-17H,1H3/b19-14-
InChIKeyGXEFDLRPABGGRY-RGEXLXHISA-N
XLogP4.89
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912313
(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
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135765506
N-(2-chlorophenyl)-2-cyano-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 74272592
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile (CID 93049670) is (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccnc2)nc2ccccc21.
What is the InChIKey of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is GXEFDLRPABGGRY-RGEXLXHISA-N. The full InChI is InChI=1S/C25H18N6/c1-30-23-12-6-5-11-22(23)28-25(30)19(15-26)14-20-17-31(21-9-3-2-4-10-21)29-24(20)18-8-7-13-27-16-18/h2-14,16-17H,1H3/b19-14-.
What are the key properties of (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile?
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 402.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-methylbenzimidazol-2-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 93049670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).