2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid

C11H10N4O4 — CID 5364292

IUPAC2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid
SMILESCc1[nH]nc(Nc2ccccc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4/c1-6-9(15(18)19)10(14-13-6)12-8-5-3-2-4-7(8)11(16)17/h2-5H,1H3,(H,16,17)(H2,12,13,14)
InChIKeyACVMEQFVMFTQAZ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.07
Rot. Bonds4

About 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid

2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid (PubChem CID 5364292) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid
PubChem CID5364292
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid
SMILESCc1[nH]nc(Nc2ccccc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4/c1-6-9(15(18)19)10(14-13-6)12-8-5-3-2-4-7(8)11(16)17/h2-5H,1H3,(H,16,17)(H2,12,13,14)
InChIKeyACVMEQFVMFTQAZ-UHFFFAOYSA-N
XLogP2.07
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.07
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

N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
CID 615796
2-{[3-methyl-1-(4-nitrophenyl)-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727742
2-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 700538
methyl 4-((5-methyl-1H-pyrazol-3-yl)amino)-3-nitrobenzoate
CID 91058859
3-Methyl-5-(o-tolylamino)-1h-pyrazole-4-carboxylic acid
CID 19847544
5-(2-Carboxyphenylamino)pyrazole
CID 129790218
2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid
CID 61202433
2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61202434
2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-5-fluorobenzoic acid
CID 61203003
4-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-3-fluorobenzoic acid
CID 63188046
3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64527253
3-[(4-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 104481988

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid?
The IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid (CID 5364292) is 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid?
The canonical SMILES for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid is Cc1[nH]nc(Nc2ccccc2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid?
The InChIKey is ACVMEQFVMFTQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-6-9(15(18)19)10(14-13-6)12-8-5-3-2-4-7(8)11(16)17/h2-5H,1H3,(H,16,17)(H2,12,13,14).
What are the key properties of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid?
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 5364292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).