1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide

C13H12N6O3 — CID 19580199

IUPAC1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2n1C
InChIInChI=1S/C13H12N6O3/c1-17-9-6-4-3-5-8(9)15-13(17)16-12(20)11-10(19(21)22)7-14-18(11)2/h3-7H,1-2H3,(H,15,16,20)
InChIKeyJVXWCZJHNHGJLJ-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.47
Rot. Bonds3

About 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide

1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide (PubChem CID 19580199) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
PubChem CID19580199
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2n1C
InChIInChI=1S/C13H12N6O3/c1-17-9-6-4-3-5-8(9)15-13(17)16-12(20)11-10(19(21)22)7-14-18(11)2/h3-7H,1-2H3,(H,15,16,20)
InChIKeyJVXWCZJHNHGJLJ-UHFFFAOYSA-N
XLogP1.47
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 831829
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
4-chloro-N-(1-methylbenzimidazol-2-yl)-3-nitrobenzamide
CID 5175893
N-(1-methylbenzimidazol-2-yl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539056
2-chloro-N-(1-methylbenzimidazol-2-yl)-3,5-dinitrobenzamide
CID 4226202
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
2,5-dimethyl-N-(1-methylbenzimidazol-2-yl)pyrazole-3-carboxamide
CID 19481245
1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide
CID 19579467
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-(1-methylbenzimidazol-2-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533055

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide (CID 19580199) is 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2n1C.
What is the InChIKey of 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide?
The InChIKey is JVXWCZJHNHGJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c1-17-9-6-4-3-5-8(9)15-13(17)16-12(20)11-10(19(21)22)7-14-18(11)2/h3-7H,1-2H3,(H,15,16,20).
What are the key properties of 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide?
1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide has a molecular weight of 300.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19580199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).