6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide

C23H23N5O5 — CID 25493933

IUPAC6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)c(C)c1
InChIInChI=1S/C23H23N5O5/c1-13-9-14(2)21(15(3)10-13)25-20(30)12-24-23(31)22-19(29)11-16(4)27(26-22)17-7-5-6-8-18(17)28(32)33/h5-11H,12H2,1-4H3,(H,24,31)(H,25,30)
InChIKeyBMUAYBSHKGSWQE-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.74
Rot. Bonds6

About 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide

6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide (PubChem CID 25493933) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
PubChem CID25493933
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)c(C)c1
InChIInChI=1S/C23H23N5O5/c1-13-9-14(2)21(15(3)10-13)25-20(30)12-24-23(31)22-19(29)11-16(4)27(26-22)17-7-5-6-8-18(17)28(32)33/h5-11H,12H2,1-4H3,(H,24,31)(H,25,30)
InChIKeyBMUAYBSHKGSWQE-UHFFFAOYSA-N
XLogP2.74
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
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
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide
CID 27770339
6-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507446
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 8533427
N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
N-(2,3-difluorophenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60596494
6-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55609823
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51239867
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51613671
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(3-pyrazol-1-ylpropyl)pyridazine-3-carboxamide
CID 55600147

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide (CID 25493933) is 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide is Cc1cc(C)c(NC(=O)CNC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)c(C)c1.
What is the InChIKey of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide?
The InChIKey is BMUAYBSHKGSWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-13-9-14(2)21(15(3)10-13)25-20(30)12-24-23(31)22-19(29)11-16(4)27(26-22)17-7-5-6-8-18(17)28(32)33/h5-11H,12H2,1-4H3,(H,24,31)(H,25,30).
What are the key properties of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide?
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 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-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide is sourced from PubChem (CID 25493933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).