3-(methylsulfanyl)-1H-pyrazol-5-amine

• ChemBase ID: 290025
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: Nc1cc(SC)n[nH]1
• Canonical SMILES: CSc1cc([nH]n1)N
• InChI: InChI=1S/C4H7N3S/c1-8-4-2-3(5)6-7-4/h2H,1H3,(H3,5,6,7)
• InChIKey: NPBDQUSJACEGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117736-74-0
• PubChem SID: 180675556
• PubChem CID: 19908792

CALCULATED PROPERTIES

• Acid pKa: 13.916662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.75931984
• LogD (pH = 7.4): 0.7604549
• Log P: 0.76046956
• Molar Refractivity: 36.7715 cm^3
• Polarizability: 13.184899 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%