2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one

C26H29N3O4S — CID 23611710

IUPAC2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one
SMILESCc1ccc(C(=O)C(C)n2nc(-c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)ccc2=O)cc1C
InChIInChI=1S/C26H29N3O4S/c1-17-7-10-22(15-19(17)3)26(31)20(4)29-25(30)12-11-23(27-29)21-9-8-18(2)24(16-21)34(32,33)28-13-5-6-14-28/h7-12,15-16,20H,5-6,13-14H2,1-4H3
InChIKeyRQEMDXOBRVPIKE-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.06
Rot. Bonds6

About 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one (PubChem CID 23611710) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one
PubChem CID23611710
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one
SMILESCc1ccc(C(=O)C(C)n2nc(-c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)ccc2=O)cc1C
InChIInChI=1S/C26H29N3O4S/c1-17-7-10-22(15-19(17)3)26(31)20(4)29-25(30)12-11-23(27-29)21-9-8-18(2)24(16-21)34(32,33)28-13-5-6-14-28/h7-12,15-16,20H,5-6,13-14H2,1-4H3
InChIKeyRQEMDXOBRVPIKE-UHFFFAOYSA-N
XLogP4.06
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 92735719
2-[3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]-N-phenylpropanamide
CID 50745234
2-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 23611786
6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one
CID 83278229
N-(4-ethylphenyl)-2-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 23611770
N-(3-methylphenyl)-2-[3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 23611722
1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane
CID 53104590
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217956
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
CID 20974210
(3,5-dimethylpyrazol-1-yl)-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 974222

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one (CID 23611710) is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one is Cc1ccc(C(=O)C(C)n2nc(-c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)ccc2=O)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one?
The InChIKey is RQEMDXOBRVPIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-17-7-10-22(15-19(17)3)26(31)20(4)29-25(30)12-11-23(27-29)21-9-8-18(2)24(16-21)34(32,33)28-13-5-6-14-28/h7-12,15-16,20H,5-6,13-14H2,1-4H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one?
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one has a molecular weight of 479.60 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 23611710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).