1-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-1H-pyrazol-5-amine

• ChemBase ID: 279978
• Molecular Formular: C14H12FN3O
• Molecular Mass: 257.2629832
• Monoisotopic Mass: 257.09644024
• SMILES: n1n(c(cc1c1c(occ1)C)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1N)c1ccoc1C
• InChI: InChI=1S/C14H12FN3O/c1-9-12(6-7-19-9)13-8-14(16)18(17-13)11-4-2-10(15)3-5-11/h2-8H,16H2,1H3
• InChIKey: IPOJIAOVQPVPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-(2-methylfuran-3-yl)pyrazol-3-amine
• Synonyms: 1-(4-fluorophenyl)-3-(2-methyl-3-furyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08445146
• PubChem SID: 164335888
• PubChem CID: 16228563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8343585
• LogD (pH = 7.4): 2.8350055
• Log P: 2.8350139
• Molar Refractivity: 71.0171 cm^3
• Polarizability: 27.769527 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%