2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile

C18H14N6 — CID 70695212

IUPAC2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile
SMILESCn1cc(-c2ccc(Nc3nc4ccc(C#N)cc4[nH]3)cc2)cn1
InChIInChI=1S/C18H14N6/c1-24-11-14(10-20-24)13-3-5-15(6-4-13)21-18-22-16-7-2-12(9-19)8-17(16)23-18/h2-8,10-11H,1H3,(H2,21,22,23)
InChIKeyXSJMTZYMCMZIQI-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.58
Rot. Bonds3

About 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile

2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile (PubChem CID 70695212) has the molecular formula C18H14N6 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile
PubChem CID70695212
Molecular FormulaC18H14N6
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile
SMILESCn1cc(-c2ccc(Nc3nc4ccc(C#N)cc4[nH]3)cc2)cn1
InChIInChI=1S/C18H14N6/c1-24-11-14(10-20-24)13-3-5-15(6-4-13)21-18-22-16-7-2-12(9-19)8-17(16)23-18/h2-8,10-11H,1H3,(H2,21,22,23)
InChIKeyXSJMTZYMCMZIQI-UHFFFAOYSA-N
XLogP3.58
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile (CID 70695212) is 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile is Cn1cc(-c2ccc(Nc3nc4ccc(C#N)cc4[nH]3)cc2)cn1.
What is the InChIKey of 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile?
The InChIKey is XSJMTZYMCMZIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6/c1-24-11-14(10-20-24)13-3-5-15(6-4-13)21-18-22-16-7-2-12(9-19)8-17(16)23-18/h2-8,10-11H,1H3,(H2,21,22,23).
What are the key properties of 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile?
2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile has a molecular weight of 314.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 70695212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).