3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid

C18H13ClFN3O5 — CID 155737927

About 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid

3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid (PubChem CID 155737927) has the molecular formula C18H13ClFN3O5 and a molecular weight of 405.77 g/mol. Its IUPAC name is 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
• PubChem CID: 155737927
• Molecular Formula: C18H13ClFN3O5
• Molecular Weight: 405.77 g/mol
• Exact Mass: 405.05
• IUPAC Name: 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
• SMILES: O=C(Cc1c(-c2cccc(C(=O)O)c2)n[nH]c1-c1ccc(Cl)c(O)c1F)NO
• InChI: InChI=1S/C18H13ClFN3O5/c19-12-5-4-10(14(20)17(12)25)16-11(7-13(24)23-28)15(21-22-16)8-2-1-3-9(6-8)18(26)27/h1-6,25,28H,7H2,(H,21,22)(H,23,24)(H,26,27)
• InChIKey: NVSXBELZZQQXTM-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 135.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.77
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?

The IUPAC name of 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid (CID 155737927) is 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid.

What is the SMILES notation for 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?

The canonical SMILES for 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid is O=C(Cc1c(-c2cccc(C(=O)O)c2)n[nH]c1-c1ccc(Cl)c(O)c1F)NO.

What is the InChIKey of 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?

The InChIKey is NVSXBELZZQQXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O5/c19-12-5-4-10(14(20)17(12)25)16-11(7-13(24)23-28)15(21-22-16)8-2-1-3-9(6-8)18(26)27/h1-6,25,28H,7H2,(H,21,22)(H,23,24)(H,26,27).

What are the key properties of 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?

3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 405.77 g/mol, XLogP of 2.99, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 155737927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).