1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide

C18H14N6O3 — CID 3147228

IUPAC1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C18H14N6O3/c1-23-16(15(10-19-23)24(26)27)18(25)20-12-7-8-13-14(9-12)22-17(21-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,25)(H,21,22)
InChIKeyRRJOPAXZDHJLOX-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.12
Rot. Bonds4

About 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide

1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide (PubChem CID 3147228) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide
PubChem CID3147228
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C18H14N6O3/c1-23-16(15(10-19-23)24(26)27)18(25)20-12-7-8-13-14(9-12)22-17(21-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,25)(H,21,22)
InChIKeyRRJOPAXZDHJLOX-UHFFFAOYSA-N
XLogP3.12
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-(1H-Benzimidazol-2-yl)-1H-pyrazol-4-yl)benzamide
CID 135566361
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitro-1H-1,3-benzodiazol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646198
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71288499
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone
CID 154688981
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 1509773
N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide
CID 165368447
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 5296233
1-methyl-4-nitro-N-(2-phenyl-1H-benzimidazol-5-yl)pyrazole-3-carboxamide
CID 3147229
4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5-carboxamide
CID 3147227
6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide
CID 165414999
6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide
CID 165415011
6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide
CID 165415041

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide (CID 3147228) is 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide?
The InChIKey is RRJOPAXZDHJLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-23-16(15(10-19-23)24(26)27)18(25)20-12-7-8-13-14(9-12)22-17(21-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,25)(H,21,22).
What are the key properties of 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide?
1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide has a molecular weight of 362.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 3147228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).