5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 40230
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(c(n(nc1C)C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C6H7ClN2O2/c1-3-4(6(10)11)5(7)9(2)8-3/h1-2H3,(H,10,11)
• InChIKey: RRWQERXMLIEDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid
• Synonyms: 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid; 4-Carboxy-5-chloro-1,3-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 27006-82-2
• MDL Number: MFCD00232043
• PubChem SID: 162044993
• PubChem CID: 2779652

CALCULATED PROPERTIES

• Acid pKa: 3.1561842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8701459
• LogD (pH = 7.4): -2.9536312
• Log P: 0.31418246
• Molar Refractivity: 51.615 cm^3
• Polarizability: 15.092852 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C; 195-198°C; 200 - 202 °C; 200-202°C
• Hydrophobicity(logP): 0.512

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%