1-[(4-chloro-3-fluorophenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 272589
• Molecular Formular: C10H9ClFN3
• Molecular Mass: 225.6499632
• Monoisotopic Mass: 225.0469032
• SMILES: n1(c(ccn1)N)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1F)Cn1nccc1N
• InChI: InChI=1S/C10H9ClFN3/c11-8-2-1-7(5-9(8)12)6-15-10(13)3-4-14-15/h1-5H,6,13H2
• InChIKey: DEDZKSIRADWAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-fluorophenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-[(4-chloro-3-fluorophenyl)methyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16069570
• PubChem SID: 164328499
• PubChem CID: 50989678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1292942
• LogD (pH = 7.4): 2.1326478
• Log P: 2.1326907
• Molar Refractivity: 68.5489 cm^3
• Polarizability: 21.242676 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%