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

C23H21N5 — CID 2892602

IUPAC2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(-n2nc(C)c(C=C(C#N)c3nc4ccccc4[nH]3)c2C)cc1C
InChIInChI=1S/C23H21N5/c1-14-9-10-19(11-15(14)2)28-17(4)20(16(3)27-28)12-18(13-24)23-25-21-7-5-6-8-22(21)26-23/h5-12H,1-4H3,(H,25,26)
InChIKeySKJWZJNBVCKCBH-UHFFFAOYSA-N
MW367.46 g/mol
LogP5.05
Rot. Bonds3

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

2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 2892602) has the molecular formula C23H21N5 and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
PubChem CID2892602
Molecular FormulaC23H21N5
Molecular Weight367.46 g/mol
Exact Mass367.18
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(-n2nc(C)c(C=C(C#N)c3nc4ccccc4[nH]3)c2C)cc1C
InChIInChI=1S/C23H21N5/c1-14-9-10-19(11-15(14)2)28-17(4)20(16(3)27-28)12-18(13-24)23-25-21-7-5-6-8-22(21)26-23/h5-12H,1-4H3,(H,25,26)
InChIKeySKJWZJNBVCKCBH-UHFFFAOYSA-N
XLogP5.05
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 55.05
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

(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509
(Z)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
CID 21230617
2-(1H-benzimidazol-2-yl)-3-quinolin-2-ylprop-2-enenitrile
CID 4897205
2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 175106645
2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 3410416
(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
CID 50858026
2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
CID 3444897

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile (CID 2892602) is 2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile is Cc1ccc(-n2nc(C)c(C=C(C#N)c3nc4ccccc4[nH]3)c2C)cc1C.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is SKJWZJNBVCKCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5/c1-14-9-10-19(11-15(14)2)28-17(4)20(16(3)27-28)12-18(13-24)23-25-21-7-5-6-8-22(21)26-23/h5-12H,1-4H3,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 367.46 g/mol, XLogP of 5.05, 3 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-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 2892602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).