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

• ChemBase ID: 28326
• Molecular Formular: C11H11ClFN3
• Molecular Mass: 239.6765432
• Monoisotopic Mass: 239.06255327
• SMILES: n1(nc(cc1C)N)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nc(cc1C)N
• InChI: InChI=1S/C11H11ClFN3/c1-7-4-11(14)15-16(7)6-8-2-3-9(13)5-10(8)12/h2-5H,6H2,1H3,(H2,14,15)
• InChIKey: VSFQVZGEJCOWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969989
• PubChem SID: 160991633
• PubChem CID: 1419116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8208218
• LogD (pH = 7.4): 2.8372056
• Log P: 2.8374186
• Molar Refractivity: 74.7588 cm^3
• Polarizability: 22.971432 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