4-(propan-2-ylsulfanyl)-1H-pyrazol-3-amine

• ChemBase ID: 237067
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: c1(c(n[nH]c1)N)SC(C)C
• Canonical SMILES: CC(Sc1c[nH]nc1N)C
• InChI: InChI=1S/C6H11N3S/c1-4(2)10-5-3-8-9-6(5)7/h3-4H,1-2H3,(H3,7,8,9)
• InChIKey: KCDXTUYNWZXBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-ylsulfanyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-(isopropylsulfanyl)-1H-pyrazol-3-amine
• Synonyms: 4-(propan-2-ylsulfanyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD14616204
• PubChem SID: 164292977
• PubChem CID: 71685614

CALCULATED PROPERTIES

• Acid pKa: 16.048409
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2338825
• LogD (pH = 7.4): 1.2369661
• Log P: 1.2370056
• Molar Refractivity: 46.784 cm^3
• Polarizability: 16.846947 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.312

Product Information

• Purity: 95%