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

• ChemBase ID: 24887
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)
• InChIKey: BSCNPVBDEITWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-2,5-dimethylpyrazole-3-carboxylic acid
• Synonyms: 4-Chloro-1,3-dimethyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 98198-65-3
• MDL Number: MFCD02090838
• PubChem SID: 160988194
• PubChem CID: 600040

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.5784976
• LogD (pH = 7.4): -2.734155
• Log P: 0.7141048
• Molar Refractivity: 51.4914 cm^3
• Polarizability: 15.089865 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.194303
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%