3-cyclopropyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 28562
• Molecular Formular: C12H12FN3
• Molecular Mass: 217.2421832
• Monoisotopic Mass: 217.10152562
• SMILES: n1n(c(cc1C1CC1)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1N)C1CC1
• InChI: InChI=1S/C12H12FN3/c13-9-3-5-10(6-4-9)16-12(14)7-11(15-16)8-1-2-8/h3-8H,1-2,14H2
• InChIKey: UXTDYQOCRWENFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-cyclopropyl-2-(4-fluorophenyl)pyrazol-3-amine
• Synonyms: 3-Cyclopropyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09473366
• PubChem SID: 160991869
• PubChem CID: 25247398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.366774
• LogD (pH = 7.4): 2.373215
• Log P: 2.3732977
• Molar Refractivity: 60.5805 cm^3
• Polarizability: 22.905334 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false