2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 280797
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(n(nc1C)C)C)CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C10H16N2O2/c1-6(10(13)14)5-9-7(2)11-12(4)8(9)3/h6H,5H2,1-4H3,(H,13,14)
• InChIKey: SYZXDAOTZRWAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(trimethylpyrazol-4-yl)propanoic acid
• Synonyms: 2-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD08700963
• PubChem SID: 180666328
• PubChem CID: 23005992

CALCULATED PROPERTIES

• Acid pKa: 4.43449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18084764
• LogD (pH = 7.4): -1.5629609
• Log P: 1.0984093
• Molar Refractivity: 65.1857 cm^3
• Polarizability: 20.322628 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.535

Product Information

• Purity: 95%