3-methyl-4-(thiophen-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 306893
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(c([nH]nc1C)N)c1sccc1
• Canonical SMILES: Cc1n[nH]c(c1c1cccs1)N
• InChI: InChI=1S/C8H9N3S/c1-5-7(8(9)11-10-5)6-3-2-4-12-6/h2-4H,1H3,(H3,9,10,11)
• InChIKey: LTNSHOVGLDMJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(thiophen-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-4-(thiophen-2-yl)-2H-pyrazol-3-amine
• Synonyms: 3-methyl-4-(2-thienyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD20502493

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.093331
• Log P: 1.0935384
• Molar Refractivity: 50.3167 cm^3
• Polarizability: 19.638464 Å^3
• Polar Surface Area: 54.7 Å^2
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.077366