2-(4-fluorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine

• ChemBase ID: 113593
• Molecular Formular: C11H10FN3S
• Molecular Mass: 235.2806032
• Monoisotopic Mass: 235.05794656
• SMILES: n1(c(c2c(n1)CSC2)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc2c(c1N)CSC2
• InChI: InChI=1S/C11H10FN3S/c12-7-1-3-8(4-2-7)15-11(13)9-5-16-6-10(9)14-15/h1-4H,5-6,13H2
• InChIKey: UBUYYBPAEDQPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-4H,6H-thieno[3,4-c]pyrazol-3-amine
• Synonyms: 2-(4-Fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine

Database IDs

• MDL Number: MFCD04440708
• PubChem SID: 162098437
• PubChem CID: 2049414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8541868
• LogD (pH = 7.4): 1.8545212
• Log P: 1.8545254
• Molar Refractivity: 64.2653 cm^3
• Polarizability: 24.209017 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.926

Product Information

• Purity: 95+%