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

• ChemBase ID: 124457
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(c(cc(n1)C)N)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(cc1N)C
• InChI: InChI=1S/C10H10FN3/c1-7-5-10(12)14(13-7)9-4-2-3-8(11)6-9/h2-6H,12H2,1H3
• InChIKey: KXQWVDJDEROCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218810
• PubChem CID: 4739158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.581727
• LogD (pH = 7.4): 1.5933512
• Log P: 1.5935014
• Molar Refractivity: 53.1813 cm^3
• Polarizability: 19.955584 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true