1-(2-methanesulfonylphenyl)-1H-pyrazol-4-amine

• ChemBase ID: 271604
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: n1(ncc(c1)N)c1c(S(=O)(=O)C)cccc1
• Canonical SMILES: Nc1cnn(c1)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C10H11N3O2S/c1-16(14,15)10-5-3-2-4-9(10)13-7-8(11)6-12-13/h2-7H,11H2,1H3
• InChIKey: RKFUPKJXMQAKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylphenyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(2-methanesulfonylphenyl)pyrazol-4-amine
• Synonyms: 1-(2-methanesulfonylphenyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD14594690
• PubChem SID: 164327514
• PubChem CID: 50989316

CALCULATED PROPERTIES

• Acid pKa: 19.64901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07043043
• LogD (pH = 7.4): 0.0704467
• Log P: 0.07044691
• Molar Refractivity: 63.1237 cm^3
• Polarizability: 24.538618 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0030

Product Information

• Purity: 95%