2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide

C26H20F3N5O4S — CID 22086911

IUPAC2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c(C)nn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1
InChIInChI=1S/C26H20F3N5O4S/c1-15-22-23(33(32-24(22)26(27,28)29)17-11-13-19(38-2)14-12-17)25(35)34(31-15)18-9-7-16(8-10-18)20-5-3-4-6-21(20)39(30,36)37/h3-14H,1-2H3,(H2,30,36,37)
InChIKeyMWWMMKSYCBBFRB-UHFFFAOYSA-N
MW555.54 g/mol
LogP4.22
Rot. Bonds5

About 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide

2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide (PubChem CID 22086911) has the molecular formula C26H20F3N5O4S and a molecular weight of 555.54 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide
PubChem CID22086911
Molecular FormulaC26H20F3N5O4S
Molecular Weight555.54 g/mol
Exact Mass555.12
IUPAC Name2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c(C)nn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1
InChIInChI=1S/C26H20F3N5O4S/c1-15-22-23(33(32-24(22)26(27,28)29)17-11-13-19(38-2)14-12-17)25(35)34(31-15)18-9-7-16(8-10-18)20-5-3-4-6-21(20)39(30,36)37/h3-14H,1-2H3,(H2,30,36,37)
InChIKeyMWWMMKSYCBBFRB-UHFFFAOYSA-N
XLogP4.22
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide (CID 22086911) is 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide is COc1ccc(-n2nc(C(F)(F)F)c3c(C)nn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is MWWMMKSYCBBFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4S/c1-15-22-23(33(32-24(22)26(27,28)29)17-11-13-19(38-2)14-12-17)25(35)34(31-15)18-9-7-16(8-10-18)20-5-3-4-6-21(20)39(30,36)37/h3-14H,1-2H3,(H2,30,36,37).
What are the key properties of 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide?
2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 555.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methoxyphenyl)-4-methyl-7-oxo-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22086911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).