1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 26820
• Molecular Formular: C12H13ClFN3
• Molecular Mass: 253.7031232
• Monoisotopic Mass: 253.07820333
• SMILES: n1(nc(c(c1C)N)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H13ClFN3/c1-7-12(15)8(2)17(16-7)6-9-3-4-10(14)5-11(9)13/h3-5H,6,15H2,1-2H3
• InChIKey: PCYFSKARZNSSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967280
• PubChem SID: 160990127
• PubChem CID: 7017134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3734155
• LogD (pH = 7.4): 2.3743196
• Log P: 2.3743312
• Molar Refractivity: 79.0368 cm^3
• Polarizability: 24.730751 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