5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 238357
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1n(c(cc1C(C)C)Cl)C
• Canonical SMILES: CC(c1nn(c(c1)Cl)C)C
• InChI: InChI=1S/C7H11ClN2/c1-5(2)6-4-7(8)10(3)9-6/h4-5H,1-3H3
• InChIKey: XUXTVZZVQCDOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-chloro-3-isopropyl-1-methylpyrazole
• Synonyms: 5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD05860084
• PubChem SID: 164294267
• PubChem CID: 5295472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.094817
• LogD (pH = 7.4): 2.0950506
• Log P: 2.0950534
• Molar Refractivity: 53.5602 cm^3
• Polarizability: 16.254562 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%