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

C23H24N6O4 — CID 51613671

IUPAC6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O4/c1-16-15-21(30)22(25-28(16)19-5-3-4-6-20(19)29(32)33)23(31)24-17-7-9-18(10-8-17)27-13-11-26(2)12-14-27/h3-10,15H,11-14H2,1-2H3,(H,24,31)
InChIKeyZUOMNPPNCODKLJ-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.45
Rot. Bonds5

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

6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 51613671) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID51613671
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O4/c1-16-15-21(30)22(25-28(16)19-5-3-4-6-20(19)29(32)33)23(31)24-17-7-9-18(10-8-17)27-13-11-26(2)12-14-27/h3-10,15H,11-14H2,1-2H3,(H,24,31)
InChIKeyZUOMNPPNCODKLJ-UHFFFAOYSA-N
XLogP2.45
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
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
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
6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51952202
6-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507446
N-[4-(3-fluorophenoxy)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 52706286
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
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-[6-(4-methylphenoxy)-3-pyridinyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55787723

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 51613671) is 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is ZUOMNPPNCODKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-16-15-21(30)22(25-28(16)19-5-3-4-6-20(19)29(32)33)23(31)24-17-7-9-18(10-8-17)27-13-11-26(2)12-14-27/h3-10,15H,11-14H2,1-2H3,(H,24,31).
What are the key properties of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 51613671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).