3-(5-methylthiophen-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 266550
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(cc([nH]n1)N)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)N
• InChI: InChI=1S/C8H9N3S/c1-5-2-3-7(12-5)6-4-8(9)11-10-6/h2-4H,1H3,(H3,9,10,11)
• InChIKey: GHXRJOLJBGMFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(5-methylthiophen-2-yl)-2H-pyrazol-3-amine
• Synonyms: 3-(5-methylthiophen-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD02664297
• PubChem SID: 164322460
• PubChem CID: 3837601

CALCULATED PROPERTIES

• Acid pKa: 13.884119
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9926564
• LogD (pH = 7.4): 1.9938638
• Log P: 1.9938794
• Molar Refractivity: 50.4095 cm^3
• Polarizability: 19.642052 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%