[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate

C20H23N3O6S — CID 55311088

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O
InChIInChI=1S/C20H23N3O6S/c1-2-11-23-19(25)10-9-17(21-23)20(26)29-14-18(24)15-5-7-16(8-6-15)30(27,28)22-12-3-4-13-22/h5-10H,2-4,11-14H2,1H3
InChIKeyOUOPQHZKHJLNGR-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.48
Rot. Bonds8

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate (PubChem CID 55311088) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
PubChem CID55311088
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O
InChIInChI=1S/C20H23N3O6S/c1-2-11-23-19(25)10-9-17(21-23)20(26)29-14-18(24)15-5-7-16(8-6-15)30(27,28)22-12-3-4-13-22/h5-10H,2-4,11-14H2,1H3
InChIKeyOUOPQHZKHJLNGR-UHFFFAOYSA-N
XLogP1.48
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309003
[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 55310829
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
1-butyl-6-oxo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridazine-3-carboxamide
CID 55381555
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 33297886
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774413
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate (CID 55311088) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate is CCCn1nc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The InChIKey is OUOPQHZKHJLNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-2-11-23-19(25)10-9-17(21-23)20(26)29-14-18(24)15-5-7-16(8-6-15)30(27,28)22-12-3-4-13-22/h5-10H,2-4,11-14H2,1H3.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate is sourced from PubChem (CID 55311088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).