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

• ChemBase ID: 124058
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(n(nc1C)CCC)C)CC(=O)O
• Canonical SMILES: CCCn1nc(c(c1C)CC(=O)O)C
• InChI: InChI=1S/C10H16N2O2/c1-4-5-12-8(3)9(6-10(13)14)7(2)11-12/h4-6H2,1-3H3,(H,13,14)
• InChIKey: HEDMPUOAZLDGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218411
• PubChem CID: 23005843

CALCULATED PROPERTIES

• Acid pKa: 4.3909044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.039409254
• LogD (pH = 7.4): -1.698537
• Log P: 0.99300987
• Molar Refractivity: 65.2828 cm^3
• Polarizability: 20.3214 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true