3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 17862
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c2cc(ccc2)C(=O)O)c(c(c(n1)C)CC)O
• Canonical SMILES: CCc1c(C)nn(c1O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-3-11-8(2)14-15(12(11)16)10-6-4-5-9(7-10)13(17)18/h4-7,16H,3H2,1-2H3,(H,17,18)
• InChIKey: ZFDSDXRJWFPDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(4-ethyl-5-hydroxy-3-methylpyrazol-1-yl)benzoic acid
• Synonyms: 3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoic acid; 3-(4-Ethyl-5-hydroxy-3-methyl-pyrazol-1-yl)-benzoic acid

Database IDs

• CAS Number: 1005615-03-1
• MDL Number: MFCD06196623
• PubChem SID: 160981169
• PubChem CID: 2990738

CALCULATED PROPERTIES

• Acid pKa: 3.9522753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0125661
• LogD (pH = 7.4): -0.74371696
• Log P: 2.3923366
• Molar Refractivity: 67.1438 cm^3
• Polarizability: 25.711664 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false