2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid

C12H10N4O5 — CID 558222

IUPAC2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H10N4O5/c1-15-10(9(6-13-15)16(20)21)11(17)14-8-5-3-2-4-7(8)12(18)19/h2-6H,1H3,(H,14,17)(H,18,19)
InChIKeyVGCFUWXBUDSUAA-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.28
Rot. Bonds4

About 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid

2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid (PubChem CID 558222) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid
PubChem CID558222
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H10N4O5/c1-15-10(9(6-13-15)16(20)21)11(17)14-8-5-3-2-4-7(8)12(18)19/h2-6H,1H3,(H,14,17)(H,18,19)
InChIKeyVGCFUWXBUDSUAA-UHFFFAOYSA-N
XLogP1.28
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid (CID 558222) is 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid?
The InChIKey is VGCFUWXBUDSUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-15-10(9(6-13-15)16(20)21)11(17)14-8-5-3-2-4-7(8)12(18)19/h2-6H,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid?
2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid has a molecular weight of 290.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 558222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).