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

• ChemBase ID: 266862
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c1c(n[nH]c1N)c1cscc1
• Canonical SMILES: Nc1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C7H7N3S/c8-7-3-6(9-10-7)5-1-2-11-4-5/h1-4H,(H3,8,9,10)
• InChIKey: GJJJFHBGVQOHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09950027
• PubChem SID: 164322772
• PubChem CID: 24710268

CALCULATED PROPERTIES

• Acid pKa: 14.160137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3479846
• LogD (pH = 7.4): 1.3512703
• Log P: 1.3513125
• Molar Refractivity: 45.5691 cm^3
• Polarizability: 17.874157 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%