N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C20H25ClN4O5S — CID 46436817

IUPACN-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1Cl
InChIInChI=1S/C20H25ClN4O5S/c1-3-24(4-2)20(28)15-6-5-13(11-16(15)21)22-19(27)17-7-8-18(26)25(23-17)14-9-10-31(29,30)12-14/h5-6,11,14H,3-4,7-10,12H2,1-2H3,(H,22,27)
InChIKeyMXMGEALEAGOGKR-UHFFFAOYSA-N
MW468.96 g/mol
LogP1.93
Rot. Bonds6

About N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 46436817) has the molecular formula C20H25ClN4O5S and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID46436817
Molecular FormulaC20H25ClN4O5S
Molecular Weight468.96 g/mol
Exact Mass468.12
IUPAC NameN-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1Cl
InChIInChI=1S/C20H25ClN4O5S/c1-3-24(4-2)20(28)15-6-5-13(11-16(15)21)22-19(27)17-7-8-18(26)25(23-17)14-9-10-31(29,30)12-14/h5-6,11,14H,3-4,7-10,12H2,1-2H3,(H,22,27)
InChIKeyMXMGEALEAGOGKR-UHFFFAOYSA-N
XLogP1.93
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17394957
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25479676
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(9-ethylcarbazol-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 41093286
N-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42906742
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenoxy)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30278526
N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997131
1-(1,1-dioxothiolan-3-yl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43055437
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
1-(1,1-dioxothiolan-3-yl)-N-(6-methoxy-3-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4879009
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 8762491

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 46436817) is N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is MXMGEALEAGOGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O5S/c1-3-24(4-2)20(28)15-6-5-13(11-16(15)21)22-19(27)17-7-8-18(26)25(23-17)14-9-10-31(29,30)12-14/h5-6,11,14H,3-4,7-10,12H2,1-2H3,(H,22,27).
What are the key properties of N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 468.96 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 46436817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).