4-methanesulfonyl-3-N-methyl-1H-pyrazole-3,5-diamine

• ChemBase ID: 236029
• Molecular Formular: C5H10N4O2S
• Molecular Mass: 190.2235
• Monoisotopic Mass: 190.05244658
• SMILES: c1(S(=O)(=O)C)c([nH]nc1NC)N
• Canonical SMILES: CNc1n[nH]c(c1S(=O)(=O)C)N
• InChI: InChI=1S/C5H10N4O2S/c1-7-5-3(12(2,10)11)4(6)8-9-5/h1-2H3,(H4,6,7,8,9)
• InChIKey: KGLIXRKUVQMCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-N-methyl-1H-pyrazole-3,5-diamine
• IUPAC Traditional name: 4-methanesulfonyl-3-N-methyl-1H-pyrazole-3,5-diamine
• Synonyms: 4-methanesulfonyl-3-N-methyl-1H-pyrazole-3,5-diamine

Database IDs

• MDL Number: MFCD22196493
• PubChem SID: 164291939
• PubChem CID: 71755624

CALCULATED PROPERTIES

• Acid pKa: 11.545091
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5638092
• LogD (pH = 7.4): -1.5548077
• Log P: -1.5546609
• Molar Refractivity: 48.21 cm^3
• Polarizability: 17.37336 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.732

Product Information

• Purity: 95%