3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid

C12H10N4O5 — CID 64528441

IUPAC3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C(=O)Nc2cc(C(=O)O)[nH]n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O5/c1-6-4-7(2-3-9(6)16(20)21)11(17)13-10-5-8(12(18)19)14-15-10/h2-5H,1H3,(H,18,19)(H2,13,14,15,17)
InChIKeyGYWRTJZOLZRXFL-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.58
Rot. Bonds4

About 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid

3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64528441) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID64528441
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C(=O)Nc2cc(C(=O)O)[nH]n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O5/c1-6-4-7(2-3-9(6)16(20)21)11(17)13-10-5-8(12(18)19)14-15-10/h2-5H,1H3,(H,18,19)(H2,13,14,15,17)
InChIKeyGYWRTJZOLZRXFL-UHFFFAOYSA-N
XLogP1.58
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(2-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528072
N-(6-chloropyridazin-3-yl)-3-methyl-4-nitrobenzamide
CID 115608624
3-[(3,4-dimethoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528227
3-[(3,4-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523704
N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide
CID 78913751
3-[(3-chloro-4-hydroxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528240
3-[(3-fluoro-4-methoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64527065
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
3-[[4-(carbamoylamino)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64528846
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide
CID 3718299
N-(1H-indazol-6-yl)-3-methyl-4-nitrobenzamide
CID 36560800

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid (CID 64528441) is 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid is Cc1cc(C(=O)Nc2cc(C(=O)O)[nH]n2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is GYWRTJZOLZRXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-6-4-7(2-3-9(6)16(20)21)11(17)13-10-5-8(12(18)19)14-15-10/h2-5H,1H3,(H,18,19)(H2,13,14,15,17).
What are the key properties of 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64528441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).