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

• ChemBase ID: 24901
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: n1(nc(c(c1C)N)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H14FN3/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7,14H2,1-2H3
• InChIKey: DHAGCICJYVETKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 514800-78-3
• MDL Number: MFCD02055632
• PubChem SID: 160988208
• PubChem CID: 573307

CALCULATED PROPERTIES

• Log P: 1.7702864
• Molar Refractivity: 74.232 cm^3
• Polarizability: 22.811806 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• LogD (pH = 7.4): 1.7702749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7693698

PROPERTIES

Physical Property

• Partition Coefficient: 1.666

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%