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

• ChemBase ID: 57434
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1(c(c(cn1)C)N)Cc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1N)C
• InChI: InChI=1S/C11H12FN3/c1-8-6-14-15(11(8)13)7-9-3-2-4-10(12)5-9/h2-6H,7,13H2,1H3
• InChIKey: ZZTPGCPCJPLFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015845-64-3
• MDL Number: MFCD08691580
• PubChem SID: 162062197
• PubChem CID: 28063965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0379434
• LogD (pH = 7.4): 2.0420153
• Log P: 2.0420673
• Molar Refractivity: 68.7853 cm^3
• Polarizability: 21.053818 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