2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide

C19H14F3IN4O3S — CID 58630087

IUPAC2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(I)cc1)CC2
InChIInChI=1S/C19H14F3IN4O3S/c20-19(21,22)17-13-9-10-26(12-7-5-11(23)6-8-12)18(28)16(13)27(25-17)14-3-1-2-4-15(14)31(24,29)30/h1-8H,9-10H2,(H2,24,29,30)
InChIKeyBFWWFKRBNGCTKW-UHFFFAOYSA-N
MW562.31 g/mol
LogP3.35
Rot. Bonds3

About 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide

2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (PubChem CID 58630087) has the molecular formula C19H14F3IN4O3S and a molecular weight of 562.31 g/mol. Its IUPAC name is 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
PubChem CID58630087
Molecular FormulaC19H14F3IN4O3S
Molecular Weight562.31 g/mol
Exact Mass561.98
IUPAC Name2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(I)cc1)CC2
InChIInChI=1S/C19H14F3IN4O3S/c20-19(21,22)17-13-9-10-26(12-7-5-11(23)6-8-12)18(28)16(13)27(25-17)14-3-1-2-4-15(14)31(24,29)30/h1-8H,9-10H2,(H2,24,29,30)
InChIKeyBFWWFKRBNGCTKW-UHFFFAOYSA-N
XLogP3.35
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The IUPAC name of 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (CID 58630087) is 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(I)cc1)CC2.
What is the InChIKey of 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The InChIKey is BFWWFKRBNGCTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3IN4O3S/c20-19(21,22)17-13-9-10-26(12-7-5-11(23)6-8-12)18(28)16(13)27(25-17)14-3-1-2-4-15(14)31(24,29)30/h1-8H,9-10H2,(H2,24,29,30).
What are the key properties of 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide has a molecular weight of 562.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is sourced from PubChem (CID 58630087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).