methyl({[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methyl})amine

• ChemBase ID: 51079
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: c1([nH]nc(c1)CNC)c1sccc1
• Canonical SMILES: CNCc1n[nH]c(c1)c1cccs1
• InChI: InChI=1S/C9H11N3S/c1-10-6-7-5-8(12-11-7)9-3-2-4-13-9/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: MPFYRESLIJSFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methyl})amine; methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amine
• IUPAC Traditional name: methyl({[5-(thiophen-2-yl)-1H-pyrazol-3-yl]methyl})amine; methyl({[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl})amine
• Synonyms: N-Methyl-1-[5-(2-thienyl)-1H-pyrazol-3-yl]-methanamine; N-methyl-1-[3-(2-thienyl)-1H-pyrazol-5-yl]methanamine

Database IDs

• CAS Number: 859850-81-0
• MDL Number: MFCD13248813; MFCD13188612
• PubChem SID: 162055842
• PubChem CID: 44236861

CALCULATED PROPERTIES

• Acid pKa: 12.763174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4112304
• LogD (pH = 7.4): 0.13882619
• Log P: 1.5660034
• Molar Refractivity: 54.525 cm^3
• Polarizability: 21.964285 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false