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

• ChemBase ID: 16474
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1(c(c(c(n1)C)Cl)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C7H9ClN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
• InChIKey: PSXIFNAQYKUAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 374913-86-7
• MDL Number: MFCD01114908
• PubChem SID: 160979781
• PubChem CID: 919266

CALCULATED PROPERTIES

• Acid pKa: 3.3737426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3778313
• LogD (pH = 7.4): -2.6139205
• Log P: 0.504207
• Molar Refractivity: 55.592 cm^3
• Polarizability: 16.897078 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Partition Coefficient: 0.494
• Hydrophobicity(logP): 1.329

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%