6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide

C18H16N4O4S — CID 27770339

IUPAC6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCc2cccs2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-12-11-16(23)17(18(24)19-9-8-13-5-4-10-27-13)20-21(12)14-6-2-3-7-15(14)22(25)26/h2-7,10-11H,8-9H2,1H3,(H,19,24)
InChIKeyNKUXCOQXUZVVLQ-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.48
Rot. Bonds6

About 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide

6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide (PubChem CID 27770339) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide
PubChem CID27770339
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCc2cccs2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-12-11-16(23)17(18(24)19-9-8-13-5-4-10-27-13)20-21(12)14-6-2-3-7-15(14)22(25)26/h2-7,10-11H,8-9H2,1H3,(H,19,24)
InChIKeyNKUXCOQXUZVVLQ-UHFFFAOYSA-N
XLogP2.48
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-(4-methoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(thiophen-2-ylmethyl)pyridazine-3-carboxamide
CID 112772081
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51239867
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(3-pyrazol-1-ylpropyl)pyridazine-3-carboxamide
CID 55600147
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 8533427
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55389502
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
CID 25493933
N-(2,3-difluorophenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60596494
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
N-(4-aminocyclohexyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 119475112
N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide (CID 27770339) is 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCc2cccs2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide?
The InChIKey is NKUXCOQXUZVVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-12-11-16(23)17(18(24)19-9-8-13-5-4-10-27-13)20-21(12)14-6-2-3-7-15(14)22(25)26/h2-7,10-11H,8-9H2,1H3,(H,19,24).
What are the key properties of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide?
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 27770339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).