1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 122218
• Molecular Formular: C10H9ClFN3
• Molecular Mass: 225.6499632
• Monoisotopic Mass: 225.0469032
• SMILES: n1(ncc(c1)N)Cc1c(F)cccc1Cl
• Canonical SMILES: Nc1cnn(c1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C10H9ClFN3/c11-9-2-1-3-10(12)8(9)6-15-5-7(13)4-14-15/h1-5H,6,13H2
• InChIKey: HYJAGOFBRGJEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-amine
• Synonyms: 1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216571
• PubChem CID: 7017117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0433643
• LogD (pH = 7.4): 2.043399
• Log P: 2.0433996
• Molar Refractivity: 69.2956 cm^3
• Polarizability: 21.228443 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true