(Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile

C19H14N6 — CID 60582845

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile
SMILESCn1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(-c2ccncc2)n1
InChIInChI=1S/C19H14N6/c1-25-12-15(18(24-25)13-6-8-21-9-7-13)10-14(11-20)19-22-16-4-2-3-5-17(16)23-19/h2-10,12H,1H3,(H,22,23)/b14-10-
InChIKeyBLSIXAREPNCIJX-UVTDQMKNSA-N
MW326.36 g/mol
LogP3.42
Rot. Bonds3

About (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 60582845) has the molecular formula C19H14N6 and a molecular weight of 326.36 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile
PubChem CID60582845
Molecular FormulaC19H14N6
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile
SMILESCn1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(-c2ccncc2)n1
InChIInChI=1S/C19H14N6/c1-25-12-15(18(24-25)13-6-8-21-9-7-13)10-14(11-20)19-22-16-4-2-3-5-17(16)23-19/h2-10,12H,1H3,(H,22,23)/b14-10-
InChIKeyBLSIXAREPNCIJX-UVTDQMKNSA-N
XLogP3.42
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642
acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile
CID 171155146
2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3739368
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 3514980
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 5286819
(Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 34309435
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile (CID 60582845) is (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile is Cn1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(-c2ccncc2)n1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is BLSIXAREPNCIJX-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H14N6/c1-25-12-15(18(24-25)13-6-8-21-9-7-13)10-14(11-20)19-22-16-4-2-3-5-17(16)23-19/h2-10,12H,1H3,(H,22,23)/b14-10-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 326.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 60582845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).