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

• ChemBase ID: 14193
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(nc(cc1C)C)CCC(=O)O
• Canonical SMILES: Cc1cc(nn1CCC(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-6-5-7(2)10(9-6)4-3-8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: PKTDVEIIOHCFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72145-01-8
• MDL Number: MFCD00749304
• PubChem SID: 160977500
• PubChem CID: 3131824

CALCULATED PROPERTIES

• Acid pKa: 4.353586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86487657
• LogD (pH = 7.4): -2.5757723
• Log P: 0.10402538
• Molar Refractivity: 55.4866 cm^3
• Polarizability: 16.74059 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 0.031
• Hydrophobicity(logP): 0.542

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%