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

C19H15N3O6 — CID 163282618

IUPAC3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(Cc1c(-c2cccc(C(=O)O)c2)n[nH]c1-c1ccc(C(=O)O)cc1)NO
InChIInChI=1S/C19H15N3O6/c23-15(22-28)9-14-16(10-4-6-11(7-5-10)18(24)25)20-21-17(14)12-2-1-3-13(8-12)19(26)27/h1-8,28H,9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyFTXZCFSTUWLEOS-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.19
Rot. Bonds6

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

3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid (PubChem CID 163282618) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
PubChem CID163282618
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(Cc1c(-c2cccc(C(=O)O)c2)n[nH]c1-c1ccc(C(=O)O)cc1)NO
InChIInChI=1S/C19H15N3O6/c23-15(22-28)9-14-16(10-4-6-11(7-5-10)18(24)25)20-21-17(14)12-2-1-3-13(8-12)19(26)27/h1-8,28H,9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyFTXZCFSTUWLEOS-UHFFFAOYSA-N
XLogP2.19
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.19
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-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
3-(1H-pyrazol-3-yl)benzoic acid
CID 2795542
5-(naphthalen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 776418
3-(4-ethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 3524248
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrazol-5-yl]benzoic acid
CID 14726560
5-methyl-4-[2-(4-phenylphenyl)ethyl]-1H-pyrazole-3-carboxylic acid
CID 70687707
4-[[3-(4-carbamoylphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71449916
4-[(3-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71449923
5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid
CID 71451735
4-[[3-[4-(carboxymethyl)phenyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71462461
2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
CID 2776446
5-Biphenyl-4-yl-1H-pyrazole-3-carboxylic acid
CID 3880862

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid (CID 163282618) is 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid is O=C(Cc1c(-c2cccc(C(=O)O)c2)n[nH]c1-c1ccc(C(=O)O)cc1)NO.
What is the InChIKey of 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is FTXZCFSTUWLEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c23-15(22-28)9-14-16(10-4-6-11(7-5-10)18(24)25)20-21-17(14)12-2-1-3-13(8-12)19(26)27/h1-8,28H,9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?
3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 381.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carboxyphenyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 163282618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).