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

• ChemBase ID: 33687
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1c(c(cn1C)Cl)C
• Canonical SMILES: Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C5H7ClN2/c1-4-5(6)3-8(2)7-4/h3H,1-2H3
• InChIKey: OILOPOQPXXGBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15878-44-1
• MDL Number: MFCD09743376
• PubChem SID: 160996994
• PubChem CID: 12823254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1363356
• LogD (pH = 7.4): 1.1365184
• Log P: 1.1365207
• Molar Refractivity: 44.3577 cm^3
• Polarizability: 12.5922 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false