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

• ChemBase ID: 247561
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(nc(cc1C)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1C)N
• InChI: InChI=1S/C10H10FN3/c1-7-6-10(12)13-14(7)9-4-2-8(11)3-5-9/h2-6H,1H3,(H2,12,13)
• InChIKey: KVTPQQWGYTVBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11878528
• PubChem SID: 164303471
• PubChem CID: 62679037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1594586
• LogD (pH = 7.4): 2.1667652
• Log P: 2.1668591
• Molar Refractivity: 54.7997 cm^3
• Polarizability: 19.949875 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%