3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid

C11H7FN4O5 — CID 64527253

IUPAC3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C11H7FN4O5/c12-5-1-2-8(16(20)21)6(3-5)10(17)13-9-4-7(11(18)19)14-15-9/h1-4H,(H,18,19)(H2,13,14,15,17)
InChIKeyRFSLHTGJLGKETC-UHFFFAOYSA-N
MW294.20 g/mol
LogP1.41
Rot. Bonds4

About 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid

3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64527253) has the molecular formula C11H7FN4O5 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID64527253
Molecular FormulaC11H7FN4O5
Molecular Weight294.20 g/mol
Exact Mass294.04
IUPAC Name3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C11H7FN4O5/c12-5-1-2-8(16(20)21)6(3-5)10(17)13-9-4-7(11(18)19)14-15-9/h1-4H,(H,18,19)(H2,13,14,15,17)
InChIKeyRFSLHTGJLGKETC-UHFFFAOYSA-N
XLogP1.41
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 51.41
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 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid (CID 64527253) is 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is RFSLHTGJLGKETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O5/c12-5-1-2-8(16(20)21)6(3-5)10(17)13-9-4-7(11(18)19)14-15-9/h1-4H,(H,18,19)(H2,13,14,15,17).
What are the key properties of 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 294.20 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64527253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).