1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid

C13H12N4O5 — CID 29095731

IUPAC1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)c2c(C(=O)O)cnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-7-3-4-8(5-10(7)17(21)22)15-12(18)11-9(13(19)20)6-14-16(11)2/h3-6H,1-2H3,(H,15,18)(H,19,20)
InChIKeyZZRYXMXTOBCBSN-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.59
Rot. Bonds4

About 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid

1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid (PubChem CID 29095731) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid
PubChem CID29095731
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)c2c(C(=O)O)cnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-7-3-4-8(5-10(7)17(21)22)15-12(18)11-9(13(19)20)6-14-16(11)2/h3-6H,1-2H3,(H,15,18)(H,19,20)
InChIKeyZZRYXMXTOBCBSN-UHFFFAOYSA-N
XLogP1.59
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.59
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

5-methyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 25299287
N-(4-ethyl-3-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 86925257
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19336553
5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414575
4-bromo-1-methyl-N-(4-methyl-3-nitrophenyl)pyrrole-2-carboxamide
CID 43411085
6-methyl-N-(4-methyl-3-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 25299268
5-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823916
5-(2,5-dimethylpyrrol-1-yl)-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-4-carboxamide
CID 60581964
5-[(3,5-dimethoxyphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29095721
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
CID 17146040

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid (CID 29095731) is 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid is Cc1ccc(NC(=O)c2c(C(=O)O)cnn2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is ZZRYXMXTOBCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-7-3-4-8(5-10(7)17(21)22)15-12(18)11-9(13(19)20)6-14-16(11)2/h3-6H,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 304.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 29095731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).