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

• ChemBase ID: 30532
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(ncc(c1)N)Cc1c(F)cccc1
• Canonical SMILES: Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C10H10FN3/c11-10-4-2-1-3-8(10)6-14-7-9(12)5-13-14/h1-5,7H,6,12H2
• InChIKey: MOBHPISBSWMGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]pyrazol-4-amine
• Synonyms: 1-(2-fluorobenzyl)-1H-pyrazol-4-amine; 1-(2-Fluoro-benzyl)-1H-pyrazol-4-ylamine

Database IDs

• CAS Number: 925634-52-2
• MDL Number: MFCD02253989
• PubChem SID: 160993839
• PubChem CID: 4362222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4393196
• LogD (pH = 7.4): 1.4393545
• Log P: 1.439355
• Molar Refractivity: 64.4908 cm^3
• Polarizability: 19.298532 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