3-chloro-1-methyl-1H-pyrazole

• ChemBase ID: 101842
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: n1c(ccn1C)Cl
• Canonical SMILES: Cn1ccc(n1)Cl
• InChI: InChI=1S/C4H5ClN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
• InChIKey: GWZMWAZUCSGVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-chloro-1-methylpyrazole
• Synonyms: 3-chloro-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 63425-54-7
• MDL Number: MFCD09879994
• PubChem SID: 162088550
• PubChem CID: 13630086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2253227
• LogD (pH = 7.4): 1.2253276
• Log P: 1.2253277
• Molar Refractivity: 40.8275 cm^3
• Polarizability: 10.884439 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%