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

• ChemBase ID: 244235
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: c1(c([nH]nc1C)Cl)C
• Canonical SMILES: Cc1n[nH]c(c1C)Cl
• InChI: InChI=1S/C5H7ClN2/c1-3-4(2)7-8-5(3)6/h1-2H3,(H,7,8)
• InChIKey: LAZQLGPTPYSRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21667509
• PubChem SID: 164300145
• PubChem CID: 14849323

CALCULATED PROPERTIES

• Acid pKa: 13.9850445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2408144
• LogD (pH = 7.4): 1.2412708
• Log P: 1.2412767
• Molar Refractivity: 34.184 cm^3
• Polarizability: 12.589189 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%