3-cyclopropyl-5-(difluoromethyl)-1H-pyrazole

• ChemBase ID: 33708
• Molecular Formular: C7H8F2N2
• Molecular Mass: 158.1486264
• Monoisotopic Mass: 158.06555471
• SMILES: c1(cc(n[nH]1)C1CC1)C(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C1CC1)F
• InChI: InChI=1S/C7H8F2N2/c8-7(9)6-3-5(10-11-6)4-1-2-4/h3-4,7H,1-2H2,(H,10,11)
• InChIKey: QOGBWRRHJQSLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(difluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-cyclopropyl-5-(difluoromethyl)-1H-pyrazole
• Synonyms: 3-Cyclopropyl-5-(difluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 1042768-00-2
• MDL Number: MFCD04967413; MFCD08457676
• PubChem SID: 160997015
• PubChem CID: 7147403

CALCULATED PROPERTIES

• Acid pKa: 13.275133
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4972776
• LogD (pH = 7.4): 1.4976773
• Log P: 1.4976853
• Molar Refractivity: 36.6976 cm^3
• Polarizability: 13.270256 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false