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

• ChemBase ID: 18583
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n1(c(c(c(n1)C)CC=C)O)c1cc(C(=O)O)ccc1
• Canonical SMILES: C=CCc1c(C)nn(c1O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H14N2O3/c1-3-5-12-9(2)15-16(13(12)17)11-7-4-6-10(8-11)14(18)19/h3-4,6-8,17H,1,5H2,2H3,(H,18,19)
• InChIKey: RGYRRPWFNQXGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08146578
• PubChem SID: 160981890
• PubChem CID: 6504202

CALCULATED PROPERTIES

• Acid pKa: 3.946669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1156704
• LogD (pH = 7.4): -1.3529545
• Log P: 2.5579324
• Molar Refractivity: 71.7889 cm^3
• Polarizability: 27.3787 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