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

• ChemBase ID: 57591
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(c(c(n1)C)CC)C)CC(=O)O
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-4-8-6(2)10-11(7(8)3)5-9(12)13/h4-5H2,1-3H3,(H,12,13)
• InChIKey: IKHKKHQEJQBWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177352-85-0
• MDL Number: MFCD12030897
• PubChem SID: 162062354
• PubChem CID: 46779039

CALCULATED PROPERTIES

• Acid pKa: 4.1975636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2903951
• LogD (pH = 7.4): -1.9561616
• Log P: 0.7878216
• Molar Refractivity: 60.4294 cm^3
• Polarizability: 18.49442 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false