1-(2-methanesulfonylphenyl)-1H-pyrazol-3-amine

• ChemBase ID: 273968
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: n1(nc(cc1)N)c1c(S(=O)(=O)C)cccc1
• Canonical SMILES: Nc1ccn(n1)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C10H11N3O2S/c1-16(14,15)9-5-3-2-4-8(9)13-7-6-10(11)12-13/h2-7H,1H3,(H2,11,12)
• InChIKey: BHHHHUYTTSNNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylphenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(2-methanesulfonylphenyl)pyrazol-3-amine
• Synonyms: 1-[2-(methylsulfonyl)phenyl]-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD14594765
• PubChem SID: 164329878
• PubChem CID: 21660940

CALCULATED PROPERTIES

• Acid pKa: 19.649109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66252655
• LogD (pH = 7.4): 0.66487443
• Log P: 0.6649044
• Molar Refractivity: 63.4372 cm^3
• Polarizability: 24.530945 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%