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

• ChemBase ID: 17840
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1(nc(cc1C)N)Cc1c(F)cccc1
• Canonical SMILES: Nc1nn(c(c1)C)Cc1ccccc1F
• InChI: InChI=1S/C11H12FN3/c1-8-6-11(13)14-15(8)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3,(H2,13,14)
• InChIKey: MHUPNZMCYJMVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-amine
• Synonyms: 1-(2-Fluoro-benzyl)-5-methyl-1H-pyrazol-3-ylamine; 1-(2-fluorobenzyl)-5-methyl-1H-pyrazol-3-amine

Database IDs

• CAS Number: 925146-07-2
• MDL Number: MFCD04969964
• PubChem SID: 160981147
• PubChem CID: 6485378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.216798
• LogD (pH = 7.4): 2.2331612
• Log P: 2.2333739
• Molar Refractivity: 69.954 cm^3
• Polarizability: 21.048378 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