[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 24730
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(c(cn[nH]1)CN)c1sccc1
• Canonical SMILES: NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C8H9N3S/c9-4-6-5-10-11-8(6)7-2-1-3-12-7/h1-3,5H,4,9H2,(H,10,11)
• InChIKey: SFJAYMBBHVEYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(thiophen-2-yl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [3-(thiophen-2-yl)-2H-pyrazol-4-yl]methanamine
• Synonyms: 1-[5-(2-thienyl)-1H-pyrazol-4-yl]methanamine; (5-Thien-2-yl-1H-pyrazol-4-yl)methylamine

Database IDs

• MDL Number: MFCD09971153
• PubChem SID: 160988037
• PubChem CID: 28063175

CALCULATED PROPERTIES

• Acid pKa: 12.631856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.199137
• LogD (pH = 7.4): -1.0277596
• Log P: 0.24366109
• Molar Refractivity: 50.1224 cm^3
• Polarizability: 20.106926 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false