N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid

• ChemBase ID: 4346
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: Cn1nc(cc1NS(=O)(=O)O)c1ccccc1
• Canonical SMILES: Cn1nc(cc1NS(=O)(=O)O)c1ccccc1
• InChI: InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)
• InChIKey: OTZLVSGSRPNRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid
• IUPAC Traditional name: N-(2-methyl-5-phenylpyrazol-3-yl)sulfamic acid
• Synonyms: 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID

Database IDs

• PubChem SID: 160967778; 46507993
• PubChem CID: 5327154

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.8061922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3592342
• LogD (pH = 7.4): -1.360944
• Log P: -1.0494319
• Molar Refractivity: 72.9014 cm^3
• Polarizability: 25.781998 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.87
• LOG S: -2.37
• Solubility (Water): 1.08e+00 g/l

DETAILS

DrugBank - DB04800

Drug information: experimental