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

• ChemBase ID: 249281
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: n1(c(ccn1)N)Cc1cscc1
• Canonical SMILES: Nc1ccnn1Cc1cscc1
• InChI: InChI=1S/C8H9N3S/c9-8-1-3-10-11(8)5-7-2-4-12-6-7/h1-4,6H,5,9H2
• InChIKey: NDWSUFOXJFBUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655671
• PubChem SID: 164305191
• PubChem CID: 4962242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1629915
• LogD (pH = 7.4): 1.1663431
• Log P: 1.166386
• Molar Refractivity: 60.6335 cm^3
• Polarizability: 18.284695 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%