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

• ChemBase ID: 16138
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(c([nH]nc1C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H10N2O2/c1-4-6(3-7(10)11)5(2)9-8-4/h3H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: HHILOQLQBYEUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32701-75-0; 32701-75-0
• MDL Number: MFCD05677521
• PubChem SID: 160979445
• PubChem CID: 2146178

CALCULATED PROPERTIES

• Acid pKa: 4.1005135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2649004
• LogD (pH = 7.4): -2.9118361
• Log P: -0.14670981
• Molar Refractivity: 40.7942 cm^3
• Polarizability: 14.912574 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Partition Coefficient: 0.781
• Hydrophobicity(logP): -0.049

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%