4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid

C12H9N5O7 — CID 19406015

IUPAC4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C12H9N5O7/c1-15-10(12(19)20)9(5-13-15)14-11(18)6-2-7(16(21)22)4-8(3-6)17(23)24/h2-5H,1H3,(H,14,18)(H,19,20)
InChIKeyZDXSPSHGGXKMSB-UHFFFAOYSA-N
MW335.23 g/mol
LogP1.19
Rot. Bonds5

About 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid

4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19406015) has the molecular formula C12H9N5O7 and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19406015
Molecular FormulaC12H9N5O7
Molecular Weight335.23 g/mol
Exact Mass335.05
IUPAC Name4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C12H9N5O7/c1-15-10(12(19)20)9(5-13-15)14-11(18)6-2-7(16(21)22)4-8(3-6)17(23)24/h2-5H,1H3,(H,14,18)(H,19,20)
InChIKeyZDXSPSHGGXKMSB-UHFFFAOYSA-N
XLogP1.19
TPSA170.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide
CID 19394271
1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
CID 19405975
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19336553
1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
CID 19406107
4-chloro-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19476028
1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid
CID 19343582
4-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496258
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475245
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475244

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid (CID 19406015) is 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is ZDXSPSHGGXKMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O7/c1-15-10(12(19)20)9(5-13-15)14-11(18)6-2-7(16(21)22)4-8(3-6)17(23)24/h2-5H,1H3,(H,14,18)(H,19,20).
What are the key properties of 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid?
4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 335.23 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19406015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).