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

• ChemBase ID: 245221
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(c(n(nc1C)C)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C7H9ClN2O2/c1-4-5(3-6(11)12)7(8)10(2)9-4/h3H2,1-2H3,(H,11,12)
• InChIKey: WULDJVIAQHPPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700556
• PubChem SID: 164301131
• PubChem CID: 23005587

CALCULATED PROPERTIES

• Acid pKa: 3.5420477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5220444
• LogD (pH = 7.4): -2.8919303
• Log P: 0.26487008
• Molar Refractivity: 55.6664 cm^3
• Polarizability: 16.899857 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%