3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 57592
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(c(c(c(n1)C)CC)C)CCC(=O)O
• Canonical SMILES: CCc1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C10H16N2O2/c1-4-9-7(2)11-12(8(9)3)6-5-10(13)14/h4-6H2,1-3H3,(H,13,14)
• InChIKey: OWRQOTQSSHRKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-Ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-propanoic acid

Database IDs

• MDL Number: MFCD12030900
• PubChem SID: 162062355
• PubChem CID: 46318256

CALCULATED PROPERTIES

• Acid pKa: 4.501078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30010915
• LogD (pH = 7.4): -1.4556019
• Log P: 1.1699048
• Molar Refractivity: 65.1288 cm^3
• Polarizability: 20.326202 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false