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

• ChemBase ID: 57104
• Molecular Formular: C10H8Cl2FN3
• Molecular Mass: 260.0950232
• Monoisotopic Mass: 259.00793085
• SMILES: n1(cc(c(n1)N)Cl)Cc1c(cccc1Cl)F
• Canonical SMILES: Fc1cccc(c1Cn1nc(c(c1)Cl)N)Cl
• InChI: InChI=1S/C10H8Cl2FN3/c11-7-2-1-3-9(13)6(7)4-16-5-8(12)10(14)15-16/h1-3,5H,4H2,(H2,14,15)
• InChIKey: YCRNVRLUIPCVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-amine
• Synonyms: 4-Chloro-1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD02254016
• PubChem SID: 162061867
• PubChem CID: 7022259

CALCULATED PROPERTIES

• Acid pKa: 18.359549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2409222
• LogD (pH = 7.4): 3.2418895
• Log P: 3.2419019
• Molar Refractivity: 74.4139 cm^3
• Polarizability: 23.211128 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