2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one

C21H27N3O5S — CID 55396237

IUPAC2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCCOc1ccc(C2CCCN2C(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-2-29-17-7-5-15(6-8-17)19-4-3-12-23(19)21(26)18-9-10-20(25)24(22-18)16-11-13-30(27,28)14-16/h5-8,16,19H,2-4,9-14H2,1H3
InChIKeyRLZDCCVWSVTUHM-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.91
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one

2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 55396237) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID55396237
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCCOc1ccc(C2CCCN2C(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-2-29-17-7-5-15(6-8-17)19-4-3-12-23(19)21(26)18-9-10-20(25)24(22-18)16-11-13-30(27,28)14-16/h5-8,16,19H,2-4,9-14H2,1H3
InChIKeyRLZDCCVWSVTUHM-UHFFFAOYSA-N
XLogP1.91
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenoxy)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30278526
2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677508
2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55805230
2-(4-chlorophenoxy)ethyl 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677502
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51591875
N-[2-(4-tert-butylphenoxy)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43027962
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
2-methyl-6-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 43059271
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 94104533
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-propoxyphenyl)-4,5-dihydropyridazine-3-carboxamide
CID 17416602
6-(2,3-dihydroindole-1-carbonyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 7875808
1-[[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 18098159

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 55396237) is 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one is CCOc1ccc(C2CCCN2C(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is RLZDCCVWSVTUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-2-29-17-7-5-15(6-8-17)19-4-3-12-23(19)21(26)18-9-10-20(25)24(22-18)16-11-13-30(27,28)14-16/h5-8,16,19H,2-4,9-14H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 433.53 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 55396237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).