2-(trimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 33721
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(nc(c(c1C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C8H12N2O2/c1-5-6(2)9-10(7(5)3)4-8(11)12/h4H2,1-3H3,(H,11,12)
• InChIKey: JLOSUQPSMGZCON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66053-93-8
• MDL Number: MFCD06011067
• PubChem SID: 160997028
• PubChem CID: 651055

CALCULATED PROPERTIES

• Acid pKa: 4.147379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.827137
• LogD (pH = 7.4): -2.4560158
• Log P: 0.2807461
• Molar Refractivity: 55.8284 cm^3
• Polarizability: 16.666449 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false