1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide

C13H10N4O5 — CID 752895

IUPAC1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C13H10N4O5/c1-16-11(10(5-14-16)17(20)21)12(18)15-8-2-3-9-7(4-8)6-22-13(9)19/h2-5H,6H2,1H3,(H,15,18)
InChIKeyHMEBWMJQZURWHZ-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.25
Rot. Bonds3

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

1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide (PubChem CID 752895) has the molecular formula C13H10N4O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide
PubChem CID752895
Molecular FormulaC13H10N4O5
Molecular Weight302.25 g/mol
Exact Mass302.07
IUPAC Name1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C13H10N4O5/c1-16-11(10(5-14-16)17(20)21)12(18)15-8-2-3-9-7(4-8)6-22-13(9)19/h2-5H,6H2,1H3,(H,15,18)
InChIKeyHMEBWMJQZURWHZ-UHFFFAOYSA-N
XLogP1.25
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.25
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-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide
CID 19579467
1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 19580199
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 29095731
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19614112
1-methyl-N-morpholin-4-yl-4-nitropyrazole-5-carboxamide
CID 4767952
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide (CID 752895) is 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide?
The InChIKey is HMEBWMJQZURWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5/c1-16-11(10(5-14-16)17(20)21)12(18)15-8-2-3-9-7(4-8)6-22-13(9)19/h2-5H,6H2,1H3,(H,15,18).
What are the key properties of 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide?
1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide has a molecular weight of 302.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 752895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).