N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide

C14H13N6O+ — CID 2375089

IUPACN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide
SMILESCc1cc(NC(=O)CC#N)[n+](-c2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C14H12N6O/c1-9-8-12(18-13(21)6-7-15)20(19-9)14-16-10-4-2-3-5-11(10)17-14/h2-5,8H,6H2,1H3,(H2,16,17,18,19,21)/p+1
InChIKeyXJNQCROSPSMPQK-UHFFFAOYSA-O
MW281.30 g/mol
LogP1.33
Rot. Bonds3

About N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide

N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide (PubChem CID 2375089) has the molecular formula C14H13N6O+ and a molecular weight of 281.30 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide
PubChem CID2375089
Molecular FormulaC14H13N6O+
Molecular Weight281.30 g/mol
Exact Mass281.11
IUPAC NameN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide
SMILESCc1cc(NC(=O)CC#N)[n+](-c2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C14H12N6O/c1-9-8-12(18-13(21)6-7-15)20(19-9)14-16-10-4-2-3-5-11(10)17-14/h2-5,8H,6H2,1H3,(H2,16,17,18,19,21)/p+1
InChIKeyXJNQCROSPSMPQK-UHFFFAOYSA-O
XLogP1.33
TPSA101.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide
CID 5112442
N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 7006363
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-cyanoacetamide
CID 168521087
N-[1-(1H-benzimidazol-2-yl)ethylideneamino]-2-cyanoacetamide
CID 137304921
2-cyano-N-[3-[(2-cyanoacetyl)amino]quinoxalin-2-yl]acetamide
CID 162786879
1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea
CID 171803128
2-acetamido-N-(1H-benzimidazol-2-yl)acetamide
CID 60652558
2-cyano-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 82668146
2-cyano-N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]acetamide
CID 168520800
N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-4-tert-butylbenzamide
CID 9111149
2-cyano-N-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]acetamide
CID 168522350
N-(1H-benzimidazol-2-yl)-2-(3-methylphenyl)acetamide
CID 62873665

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide (CID 2375089) is N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide is Cc1cc(NC(=O)CC#N)[n+](-c2nc3ccccc3[nH]2)[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide?
The InChIKey is XJNQCROSPSMPQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N6O/c1-9-8-12(18-13(21)6-7-15)20(19-9)14-16-10-4-2-3-5-11(10)17-14/h2-5,8H,6H2,1H3,(H2,16,17,18,19,21)/p+1.
What are the key properties of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide?
N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide has a molecular weight of 281.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide is sourced from PubChem (CID 2375089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).