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

• ChemBase ID: 122170
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1n(c(c(c1C)CCC(=O)O)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C10H16N2O2/c1-4-12-8(3)9(7(2)11-12)5-6-10(13)14/h4-6H2,1-3H3,(H,13,14)
• InChIKey: OZEFTAJPBHIZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03821911
• PubChem SID: 162216523
• PubChem CID: 1084875

CALCULATED PROPERTIES

• Acid pKa: 4.4669504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.034967065
• LogD (pH = 7.4): -1.7162504
• Log P: 0.93221164
• Molar Refractivity: 65.3598 cm^3
• Polarizability: 20.322514 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.755

Product Information

• Purity: 95%