2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

C24H21N3O4S — CID 141008698

IUPAC2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCOc1cccnc1-c1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H21N3O4S/c1-31-21-9-6-14-25-23(21)22-20(18-10-12-19(13-11-18)32(2,29)30)15-26-27(24(22)28)16-17-7-4-3-5-8-17/h3-15H,16H2,1-2H3
InChIKeyUKMMBDRJOIGPCX-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.43
Rot. Bonds6

About 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 141008698) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID141008698
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCOc1cccnc1-c1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H21N3O4S/c1-31-21-9-6-14-25-23(21)22-20(18-10-12-19(13-11-18)32(2,29)30)15-26-27(24(22)28)16-17-7-4-3-5-8-17/h3-15H,16H2,1-2H3
InChIKeyUKMMBDRJOIGPCX-UHFFFAOYSA-N
XLogP3.43
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyridazin-3-one
CID 10224932
4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride
CID 10297916
2-benzyl-4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyridazin-3-one
CID 10221746
4-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-(3-methylsulfonylphenyl)pyridazin-3-one
CID 19594999
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one
CID 10206370
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
2-benzyl-4-(3-chlorophenyl)-5-methoxypyridazin-3-one
CID 56927430
2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one
CID 19594992
1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
CID 19355419
2-benzyl-4-(4-methoxyphenyl)pyridazin-3-one
CID 56927385
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10180820
2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
CID 851026

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 141008698) is 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is COc1cccnc1-c1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is UKMMBDRJOIGPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-31-21-9-6-14-25-23(21)22-20(18-10-12-19(13-11-18)32(2,29)30)15-26-27(24(22)28)16-17-7-4-3-5-8-17/h3-15H,16H2,1-2H3.
What are the key properties of 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 447.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-methoxy-2-pyridinyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 141008698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).