methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate

C19H22ClN3O6S — CID 55437262

IUPACmethyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O6S/c1-29-18(25)10-16(12-2-4-13(20)5-3-12)21-19(26)15-6-7-17(24)23(22-15)14-8-9-30(27,28)11-14/h2-5,14,16H,6-11H2,1H3,(H,21,26)
InChIKeyPOBMGTITNZTCDQ-UHFFFAOYSA-N
MW455.92 g/mol
LogP1.23
Rot. Bonds6

About methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate

methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate (PubChem CID 55437262) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
PubChem CID55437262
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O6S/c1-29-18(25)10-16(12-2-4-13(20)5-3-12)21-19(26)15-6-7-17(24)23(22-15)14-8-9-30(27,28)11-14/h2-5,14,16H,6-11H2,1H3,(H,21,26)
InChIKeyPOBMGTITNZTCDQ-UHFFFAOYSA-N
XLogP1.23
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
CID 38714639
1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46823932
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51591875
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[(2S)-pentan-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 30256924
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
N-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42906742
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43061802
2-(4-chlorophenoxy)ethyl 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677502
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30282687
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
CID 47106876
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55748295

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate (CID 55437262) is methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The InChIKey is POBMGTITNZTCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c1-29-18(25)10-16(12-2-4-13(20)5-3-12)21-19(26)15-6-7-17(24)23(22-15)14-8-9-30(27,28)11-14/h2-5,14,16H,6-11H2,1H3,(H,21,26).
What are the key properties of methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate has a molecular weight of 455.92 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-[[1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 55437262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).