2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 122171
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(n(nc1C)CC)C)CC(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CC(=O)O)C
• InChI: InChI=1S/C9H14N2O2/c1-4-11-7(3)8(5-9(12)13)6(2)10-11/h4-5H2,1-3H3,(H,12,13)
• InChIKey: UYGRRTZTDSPSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216524
• PubChem CID: 16394828

CALCULATED PROPERTIES

• Acid pKa: 4.3177056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5716212
• LogD (pH = 7.4): -2.2882853
• Log P: 0.43063903
• Molar Refractivity: 60.7588 cm^3
• Polarizability: 18.49011 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true