2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid

C11H8N4O5 — CID 703251

IUPAC2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O5/c16-10(9-8(15(19)20)5-12-14-9)13-7-4-2-1-3-6(7)11(17)18/h1-5H,(H,12,14)(H,13,16)(H,17,18)
InChIKeyTUWHXVSCCFCZRB-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.27
Rot. Bonds4

About 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid

2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid (PubChem CID 703251) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid
PubChem CID703251
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O5/c16-10(9-8(15(19)20)5-12-14-9)13-7-4-2-1-3-6(7)11(17)18/h1-5H,(H,12,14)(H,13,16)(H,17,18)
InChIKeyTUWHXVSCCFCZRB-UHFFFAOYSA-N
XLogP1.27
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid (CID 703251) is 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid?
The InChIKey is TUWHXVSCCFCZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c16-10(9-8(15(19)20)5-12-14-9)13-7-4-2-1-3-6(7)11(17)18/h1-5H,(H,12,14)(H,13,16)(H,17,18).
What are the key properties of 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid?
2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid has a molecular weight of 276.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 703251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).