2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile

C13H10ClN5 — CID 104719818

IUPAC2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile
SMILESCn1ccc(-n2c(CCl)nc3c(C#N)cccc32)n1
InChIInChI=1S/C13H10ClN5/c1-18-6-5-11(17-18)19-10-4-2-3-9(8-15)13(10)16-12(19)7-14/h2-6H,7H2,1H3
InChIKeyUNWOUCRKKDRQIZ-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.37
Rot. Bonds2

About 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile (PubChem CID 104719818) has the molecular formula C13H10ClN5 and a molecular weight of 271.71 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile
PubChem CID104719818
Molecular FormulaC13H10ClN5
Molecular Weight271.71 g/mol
Exact Mass271.06
IUPAC Name2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile
SMILESCn1ccc(-n2c(CCl)nc3c(C#N)cccc32)n1
InChIInChI=1S/C13H10ClN5/c1-18-6-5-11(17-18)19-10-4-2-3-9(8-15)13(10)16-12(19)7-14/h2-6H,7H2,1H3
InChIKeyUNWOUCRKKDRQIZ-UHFFFAOYSA-N
XLogP2.37
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 79779737
2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
CID 104719319
1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
CID 104719316
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-(2,5-dichlorophenyl)benzimidazole-4-carbonitrile
CID 104719274
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
CID 107601645
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
CID 104719189
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile (CID 104719818) is 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile is Cn1ccc(-n2c(CCl)nc3c(C#N)cccc32)n1.
What is the InChIKey of 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile?
The InChIKey is UNWOUCRKKDRQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5/c1-18-6-5-11(17-18)19-10-4-2-3-9(8-15)13(10)16-12(19)7-14/h2-6H,7H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile has a molecular weight of 271.71 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).