3-[4-(2-aminopyridin-4-yl)-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide

• ChemBase ID: 62538
• Molecular Formular: C14H20N6O2S
• Molecular Mass: 336.4126
• Monoisotopic Mass: 336.13684491
• SMILES: S(=O)(=O)(N1CC(c2c(c3cc(ncc3)N)c[nH]n2)CC1)N(C)C
• Canonical SMILES: Nc1nccc(c1)c1c[nH]nc1C1CCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N6O2S/c1-19(2)23(21,22)20-6-4-11(9-20)14-12(8-17-18-14)10-3-5-16-13(15)7-10/h3,5,7-8,11H,4,6,9H2,1-2H3,(H2,15,16)(H,17,18)
• InChIKey: OXOAOXRDHFKWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-aminopyridin-4-yl)-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
• IUPAC Traditional name: 3-[4-(2-aminopyridin-4-yl)-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
• Synonyms: 3-[4-(2-Amino-pyridin-4-yl)-1H-pyrazol-3-yl]-pyrrolidine-1-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD21606005
• PubChem SID: 162028277
• PubChem CID: 66509349

CALCULATED PROPERTIES

• Acid pKa: 14.370565
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.117074
• LogD (pH = 7.4): -0.50462246
• Log P: -0.48492002
• Molar Refractivity: 89.7417 cm^3
• Polarizability: 35.491814 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false