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

• ChemBase ID: 18177
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: c1c(nn(c1N)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nn(c(c1)N)C
• InChI: InChI=1S/C10H10FN3/c1-14-10(12)6-9(13-14)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3
• InChIKey: GHWUZPAXOSXMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-methylpyrazol-3-amine
• Synonyms: 5-(4-Fluoro-phenyl)-2-methyl-2H-pyrazol-3-ylamine; 3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 126417-81-0
• MDL Number: MFCD03407433
• PubChem SID: 160981484
• PubChem CID: 6483872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8334423
• LogD (pH = 7.4): 1.8372004
• Log P: 1.8372486
• Molar Refractivity: 63.8957 cm^3
• Polarizability: 20.6222 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%