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

• ChemBase ID: 33663
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1(n[nH]c(c1)C1CC1)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c(c1)C1CC1)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-3-5(11-12-6)4-1-2-4/h3-4H,1-2H2,(H,11,12)
• InChIKey: SUCMXFIPSVVVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-cyclopropyl-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 1027617-86-2
• MDL Number: MFCD03422575
• PubChem SID: 160996970
• PubChem CID: 7147438

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.1644554
• LogD (pH = 7.4): 2.164459
• Log P: 2.1644592
• Molar Refractivity: 37.6902 cm^3
• Polarizability: 13.198949 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.695594
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%