4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid

C11H8FN3O5 — CID 116792541

IUPAC4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid
SMILESCn1cc(Oc2cc(C(=O)O)c([N+](=O)[O-])cc2F)cn1
InChIInChI=1S/C11H8FN3O5/c1-14-5-6(4-13-14)20-10-2-7(11(16)17)9(15(18)19)3-8(10)12/h2-5H,1H3,(H,16,17)
InChIKeyILPOLHVHGYXWIV-UHFFFAOYSA-N
MW281.20 g/mol
LogP1.96
Rot. Bonds4

About 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid

4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid (PubChem CID 116792541) has the molecular formula C11H8FN3O5 and a molecular weight of 281.20 g/mol. Its IUPAC name is 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid
PubChem CID116792541
Molecular FormulaC11H8FN3O5
Molecular Weight281.20 g/mol
Exact Mass281.04
IUPAC Name4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid
SMILESCn1cc(Oc2cc(C(=O)O)c([N+](=O)[O-])cc2F)cn1
InChIInChI=1S/C11H8FN3O5/c1-14-5-6(4-13-14)20-10-2-7(11(16)17)9(15(18)19)3-8(10)12/h2-5H,1H3,(H,16,17)
InChIKeyILPOLHVHGYXWIV-UHFFFAOYSA-N
XLogP1.96
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
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'}

Analyze 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid (CID 116792541) is 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid is Cn1cc(Oc2cc(C(=O)O)c([N+](=O)[O-])cc2F)cn1.
What is the InChIKey of 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid?
The InChIKey is ILPOLHVHGYXWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O5/c1-14-5-6(4-13-14)20-10-2-7(11(16)17)9(15(18)19)3-8(10)12/h2-5H,1H3,(H,16,17).
What are the key properties of 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid?
4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid has a molecular weight of 281.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid is sourced from PubChem (CID 116792541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).