1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 255945
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: n1n(c(cc1c1sccc1)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)c1cccs1
• InChI: InChI=1S/C13H11N3S/c14-13-9-11(12-7-4-8-17-12)15-16(13)10-5-2-1-3-6-10/h1-9H,14H2
• InChIKey: BZGSXFFNBNQVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-phenyl-5-(thiophen-2-yl)pyrazol-3-amine
• Synonyms: 1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08445236
• PubChem SID: 164311855
• PubChem CID: 16228641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.129336
• LogD (pH = 7.4): 3.1296492
• Log P: 3.1296532
• Molar Refractivity: 70.0275 cm^3
• Polarizability: 28.193779 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%