1-(thiophen-3-ylmethyl)-1H-pyrazol-3-amine

• ChemBase ID: 266371
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: n1n(ccc1N)Cc1cscc1
• Canonical SMILES: Nc1ccn(n1)Cc1cscc1
• InChI: InChI=1S/C8H9N3S/c9-8-1-3-11(10-8)5-7-2-4-12-6-7/h1-4,6H,5H2,(H2,9,10)
• InChIKey: YZLGIYFFTQQGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-3-ylmethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(thiophen-3-ylmethyl)pyrazol-3-amine
• Synonyms: 1-(thiophen-3-ylmethyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12149412
• PubChem SID: 164322281
• PubChem CID: 47002679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6656984
• LogD (pH = 7.4): 1.6714783
• Log P: 1.6715525
• Molar Refractivity: 61.6937 cm^3
• Polarizability: 18.278894 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%