5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one

C24H18N4O4S — CID 44512121

IUPAC5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3ccccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C24H18N4O4S/c1-15-10-16(20-13-25-14-32-20)12-17(11-15)22-18-6-5-9-26-23(18)24(29)28(27-22)19-7-3-4-8-21(19)33(2,30)31/h3-14H,1-2H3
InChIKeySCSVGBJEHKFRDY-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.81
Rot. Bonds4

About 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one

5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one (PubChem CID 44512121) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one
PubChem CID44512121
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC Name5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3ccccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C24H18N4O4S/c1-15-10-16(20-13-25-14-32-20)12-17(11-15)22-18-6-5-9-26-23(18)24(29)28(27-22)19-7-3-4-8-21(19)33(2,30)31/h3-14H,1-2H3
InChIKeySCSVGBJEHKFRDY-UHFFFAOYSA-N
XLogP3.81
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one?
The IUPAC name of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one (CID 44512121) is 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one.
What is the SMILES notation for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one?
The canonical SMILES for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3ccccc3S(C)(=O)=O)c(=O)c3ncccc23)c1.
What is the InChIKey of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one?
The InChIKey is SCSVGBJEHKFRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S/c1-15-10-16(20-13-25-14-32-20)12-17(11-15)22-18-6-5-9-26-23(18)24(29)28(27-22)19-7-3-4-8-21(19)33(2,30)31/h3-14H,1-2H3.
What are the key properties of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one?
5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one has a molecular weight of 458.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 44512121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).