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

C18H13ClFN3O5 — CID 155397165

IUPAC3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid
SMILESO=C(Cc1c(-c2cc(F)c(O)c(Cl)c2)n[nH]c1-c1cccc(C(=O)O)c1)NO
InChIInChI=1S/C18H13ClFN3O5/c19-12-5-10(6-13(20)17(12)25)16-11(7-14(24)23-28)15(21-22-16)8-2-1-3-9(4-8)18(26)27/h1-6,25,28H,7H2,(H,21,22)(H,23,24)(H,26,27)
InChIKeyGQXHBDYOOBBEHU-UHFFFAOYSA-N
MW405.77 g/mol
LogP2.99
Rot. Bonds5

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

3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid (PubChem CID 155397165) has the molecular formula C18H13ClFN3O5 and a molecular weight of 405.77 g/mol. Its IUPAC name is 3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid
PubChem CID155397165
Molecular FormulaC18H13ClFN3O5
Molecular Weight405.77 g/mol
Exact Mass405.05
IUPAC Name3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid
SMILESO=C(Cc1c(-c2cc(F)c(O)c(Cl)c2)n[nH]c1-c1cccc(C(=O)O)c1)NO
InChIInChI=1S/C18H13ClFN3O5/c19-12-5-10(6-13(20)17(12)25)16-11(7-14(24)23-28)15(21-22-16)8-2-1-3-9(4-8)18(26)27/h1-6,25,28H,7H2,(H,21,22)(H,23,24)(H,26,27)
InChIKeyGQXHBDYOOBBEHU-UHFFFAOYSA-N
XLogP2.99
TPSA135.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357490
5-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 149222210
2-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-5-phenyl-1H-pyrazol-4-yl]-N-hydroxyacetamide
CID 155390304
3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-5-phenyl-1H-pyrazol-4-yl]-N-hydroxypropanamide
CID 155390305
2-[3,5-bis(4-chloro-2-fluoro-3-hydroxyphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide
CID 155397189
2-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-hydroxyacetamide
CID 155737883
3-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
CID 155737927
4-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
CID 163282617
3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 136928611
3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 136928613
3-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932522
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991078

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid (CID 155397165) is 3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid is O=C(Cc1c(-c2cc(F)c(O)c(Cl)c2)n[nH]c1-c1cccc(C(=O)O)c1)NO.
What is the InChIKey of 3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid?
The InChIKey is GQXHBDYOOBBEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O5/c19-12-5-10(6-13(20)17(12)25)16-11(7-14(24)23-28)15(21-22-16)8-2-1-3-9(4-8)18(26)27/h1-6,25,28H,7H2,(H,21,22)(H,23,24)(H,26,27).
What are the key properties of 3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid?
3-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-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-[3-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 155397165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).