3-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}-4-methyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 240655
• Molecular Formular: C17H17N3S
• Molecular Mass: 295.40198
• Monoisotopic Mass: 295.11431856
• SMILES: c1(c(c(n(n1)c1ccccc1)N)C)c1sc2c(c1)CCC2
• Canonical SMILES: Nc1c(C)c(nn1c1ccccc1)c1sc2c(c1)CCC2
• InChI: InChI=1S/C17H17N3S/c1-11-16(15-10-12-6-5-9-14(12)21-15)19-20(17(11)18)13-7-3-2-4-8-13/h2-4,7-8,10H,5-6,9,18H2,1H3
• InChIKey: YDOMYRBJVPDXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}-4-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}-4-methyl-2-phenylpyrazol-3-amine
• Synonyms: 3-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}-4-methyl-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD13660388
• PubChem SID: 164296565
• PubChem CID: 43336811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7826796
• LogD (pH = 7.4): 4.783193
• Log P: 4.7831993
• Molar Refractivity: 87.888 cm^3
• Polarizability: 34.587566 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.546

Product Information

• Purity: 95%