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

• ChemBase ID: 17061
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(cc(n1)C)C)CCCC(=O)O
• Canonical SMILES: Cc1cc(nn1CCCC(=O)O)C
• InChI: InChI=1S/C9H14N2O2/c1-7-6-8(2)11(10-7)5-3-4-9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
• InChIKey: JNNVIJAPHVWBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)butanoic acid
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid; 4-(3,5-Dimethyl-pyrazol-1-yl)-butyric acid

Database IDs

• CAS Number: 890593-72-3
• MDL Number: MFCD06589817
• PubChem SID: 160980368
• PubChem CID: 3159309

CALCULATED PROPERTIES

• Acid pKa: 4.444927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4548113
• LogD (pH = 7.4): -2.1945393
• Log P: 0.44882184
• Molar Refractivity: 60.2416 cm^3
• Polarizability: 18.569857 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.473
• Hydrophobicity(logP): 0.85

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%