N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C21H19N5O5 — CID 34546766

IUPACN-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(C(=O)N(C)C)cc2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O5/c1-13-12-18(27)19(23-25(13)16-6-4-5-7-17(16)26(30)31)20(28)22-15-10-8-14(9-11-15)21(29)24(2)3/h4-12H,1-3H3,(H,22,28)
InChIKeyTWCHXHFTWWPAOM-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.40
Rot. Bonds5

About N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 34546766) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID34546766
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC NameN-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(C(=O)N(C)C)cc2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O5/c1-13-12-18(27)19(23-25(13)16-6-4-5-7-17(16)26(30)31)20(28)22-15-10-8-14(9-11-15)21(29)24(2)3/h4-12H,1-3H3,(H,22,28)
InChIKeyTWCHXHFTWWPAOM-UHFFFAOYSA-N
XLogP2.40
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.40
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

N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
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-propylpyridazine-3-carboxamide
CID 27256280
N-[4-(2-methoxyphenoxy)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 27054324
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide
CID 55812359
6-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55609823
N-[4-(3-fluorophenoxy)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 52706286
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 8533427
N-(2,3-difluorophenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60596494
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
CID 25493933
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
N,6-dimethyl-N-(4-methylphenyl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60622001

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 34546766) is N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2ccc(C(=O)N(C)C)cc2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is TWCHXHFTWWPAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-13-12-18(27)19(23-25(13)16-6-4-5-7-17(16)26(30)31)20(28)22-15-10-8-14(9-11-15)21(29)24(2)3/h4-12H,1-3H3,(H,22,28).
What are the key properties of N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 34546766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).