1-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-amine

• ChemBase ID: 28327
• Molecular Formular: C11H11ClFN3
• Molecular Mass: 239.6765432
• Monoisotopic Mass: 239.06255327
• SMILES: n1(nc(cc1C)N)Cc1c(F)cccc1Cl
• Canonical SMILES: Nc1cc(n(n1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C11H11ClFN3/c1-7-5-11(14)15-16(7)6-8-9(12)3-2-4-10(8)13/h2-5H,6H2,1H3,(H2,14,15)
• InChIKey: QEQIDLPZGDGMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-amine
• Synonyms: 1-(2-Chloro-6-fluorobenzyl)-5-methyl-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD04969987
• PubChem SID: 160991634
• PubChem CID: 7017723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8208632
• LogD (pH = 7.4): 2.8372061
• Log P: 2.8374186
• Molar Refractivity: 74.7588 cm^3
• Polarizability: 22.97221 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