[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanamine

• ChemBase ID: 51080
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1([nH]nc(c1)CN)c1sccc1
• Canonical SMILES: NCc1n[nH]c(c1)c1cccs1
• InChI: InChI=1S/C8H9N3S/c9-5-6-4-7(11-10-6)8-2-1-3-12-8/h1-4H,5,9H2,(H,10,11)
• InChIKey: USDNHWVNDNZXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanamine
• IUPAC Traditional name: [5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanamine
• Synonyms: 1-[5-(2-Thienyl)-1H-pyrazol-3-yl]methanamine

Database IDs

• MDL Number: MFCD10036164
• PubChem SID: 162055843
• PubChem CID: 28808522

CALCULATED PROPERTIES

• Acid pKa: 12.764216
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7845867
• LogD (pH = 7.4): -0.137485
• Log P: 0.82904464
• Molar Refractivity: 49.6002 cm^3
• Polarizability: 20.106833 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