4-[5-hydroxy-3-methyl-4-(prop-2-en-1-yl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 18081
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n1(c(c(c(n1)C)CC=C)O)c1ccc(C(=O)O)cc1
• Canonical SMILES: C=CCc1c(C)nn(c1O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H14N2O3/c1-3-4-12-9(2)15-16(13(12)17)11-7-5-10(6-8-11)14(18)19/h3,5-8,17H,1,4H2,2H3,(H,18,19)
• InChIKey: ZBTSZPDKWXSYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-hydroxy-3-methyl-4-(prop-2-en-1-yl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[5-hydroxy-3-methyl-4-(prop-2-en-1-yl)pyrazol-1-yl]benzoic acid
• Synonyms: 4-(4-Allyl-5-hydroxy-3-methyl-pyrazol-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD07793324
• PubChem SID: 160981388
• PubChem CID: 6504201

CALCULATED PROPERTIES

• Acid pKa: 4.553024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7006465
• LogD (pH = 7.4): -0.9203777
• Log P: 2.7323139
• Molar Refractivity: 71.7889 cm^3
• Polarizability: 27.37894 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false