2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 118557
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1(c(n(nc1C)CCO)C)CC(=O)O
• Canonical SMILES: OCCn1nc(c(c1C)CC(=O)O)C
• InChI: InChI=1S/C9H14N2O3/c1-6-8(5-9(13)14)7(2)11(10-6)3-4-12/h12H,3-5H2,1-2H3,(H,13,14)
• InChIKey: WUNOHFQJUHIXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• Synonyms: [1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09046661
• PubChem SID: 162098472
• PubChem CID: 16774284

CALCULATED PROPERTIES

• Acid pKa: 4.1730266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.775628
• LogD (pH = 7.4): -3.4432755
• Log P: -0.68313074
• Molar Refractivity: 62.3025 cm^3
• Polarizability: 19.161407 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.532

Product Information

• Purity: 95+%