6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide

C17H16N6O4S — CID 27447504

IUPAC6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2nnc(C(C)C)s2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O4S/c1-9(2)16-19-20-17(28-16)18-15(25)14-13(24)8-10(3)22(21-14)11-6-4-5-7-12(11)23(26)27/h4-9H,1-3H3,(H,18,20,25)
InChIKeyGFGRUNWTDABNCW-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.68
Rot. Bonds5

About 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide

6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide (PubChem CID 27447504) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
PubChem CID27447504
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2nnc(C(C)C)s2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O4S/c1-9(2)16-19-20-17(28-16)18-15(25)14-13(24)8-10(3)22(21-14)11-6-4-5-7-12(11)23(26)27/h4-9H,1-3H3,(H,18,20,25)
InChIKeyGFGRUNWTDABNCW-UHFFFAOYSA-N
XLogP2.68
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55609823
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
N-(2,3-difluorophenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60596494
N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
N-[4-(2-methoxyphenoxy)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 27054324
N-[1-(3,4-dichlorophenyl)ethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55372886
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide
CID 27770339
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
CID 25493933
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51613671
6-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507446

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide (CID 27447504) is 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2nnc(C(C)C)s2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide?
The InChIKey is GFGRUNWTDABNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-9(2)16-19-20-17(28-16)18-15(25)14-13(24)8-10(3)22(21-14)11-6-4-5-7-12(11)23(26)27/h4-9H,1-3H3,(H,18,20,25).
What are the key properties of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide?
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide is sourced from PubChem (CID 27447504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).