4-(2-hydroxyethyl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 256797
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(c(cn1c1ccc(cc1)C)CCO)C(=O)O
• Canonical SMILES: OCCc1cn(nc1C(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O3/c1-9-2-4-11(5-3-9)15-8-10(6-7-16)12(14-15)13(17)18/h2-5,8,16H,6-7H2,1H3,(H,17,18)
• InChIKey: XYLVDONHTPDNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(2-hydroxyethyl)-1-(4-methylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 4-(2-hydroxyethyl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11099479
• PubChem SID: 164312707
• PubChem CID: 39869680

CALCULATED PROPERTIES

• Acid pKa: 2.9430811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3774913
• LogD (pH = 7.4): -1.3438058
• Log P: 2.1372304
• Molar Refractivity: 67.916 cm^3
• Polarizability: 25.738543 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.902

Product Information

• Purity: 95%