N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide

C12H10N6O3 — CID 831829

IUPACN-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESCn1c(NC(=O)c2[nH]ncc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C12H10N6O3/c1-17-8-5-3-2-4-7(8)14-12(17)15-11(19)10-9(18(20)21)6-13-16-10/h2-6H,1H3,(H,13,16)(H,14,15,19)
InChIKeyUIQHNWRSHSGMPW-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.46
Rot. Bonds3

About N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide

N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 831829) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID831829
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC NameN-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESCn1c(NC(=O)c2[nH]ncc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C12H10N6O3/c1-17-8-5-3-2-4-7(8)14-12(17)15-11(19)10-9(18(20)21)6-13-16-10/h2-6H,1H3,(H,13,16)(H,14,15,19)
InChIKeyUIQHNWRSHSGMPW-UHFFFAOYSA-N
XLogP1.46
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.46
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

1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 19580199
4-chloro-N-(1-methylbenzimidazol-2-yl)-3-nitrobenzamide
CID 5175893
1-methyl-N-[3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19479707
2-chloro-N-(1-methylbenzimidazol-2-yl)-3,5-dinitrobenzamide
CID 4226202
N-(1-methylbenzimidazol-2-yl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539056
N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735
N-(1-methylbenzimidazol-2-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533055
N-(4-cyano-1-methylpyrazol-5-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19479717
N-(3-chloro-2-hydroxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 75436462
N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 903911
1-methyl-N-(1-methylbenzimidazol-2-yl)triazole-4-carboxamide
CID 110471540
N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479609

Frequently Asked Questions

What is the IUPAC name of N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide (CID 831829) is N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide is Cn1c(NC(=O)c2[nH]ncc2[N+](=O)[O-])nc2ccccc21.
What is the InChIKey of N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is UIQHNWRSHSGMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-17-8-5-3-2-4-7(8)14-12(17)15-11(19)10-9(18(20)21)6-13-16-10/h2-6H,1H3,(H,13,16)(H,14,15,19).
What are the key properties of N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide?
N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 286.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylbenzimidazol-2-yl)-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 831829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).