N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C22H16Cl2N6O4 — CID 55435436

IUPACN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16Cl2N6O4/c1-13-10-19(31)21(27-29(13)17-4-2-3-5-18(17)30(33)34)22(32)26-20-8-9-25-28(20)12-14-6-7-15(23)11-16(14)24/h2-11H,12H2,1H3,(H,26,32)
InChIKeyZBPATLHJAHDJKE-UHFFFAOYSA-N
MW499.31 g/mol
LogP4.25
Rot. Bonds6

About N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 55435436) has the molecular formula C22H16Cl2N6O4 and a molecular weight of 499.31 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID55435436
Molecular FormulaC22H16Cl2N6O4
Molecular Weight499.31 g/mol
Exact Mass498.06
IUPAC NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16Cl2N6O4/c1-13-10-19(31)21(27-29(13)17-4-2-3-5-18(17)30(33)34)22(32)26-20-8-9-25-28(20)12-14-6-7-15(23)11-16(14)24/h2-11H,12H2,1H3,(H,26,32)
InChIKeyZBPATLHJAHDJKE-UHFFFAOYSA-N
XLogP4.25
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[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-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-[1-(3,4-dichlorophenyl)ethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55372886
N-(2,3-difluorophenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60596494
6-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507446
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide
CID 16960619
N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55581423
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
CID 25493933
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
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 N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 55435436) is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is ZBPATLHJAHDJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N6O4/c1-13-10-19(31)21(27-29(13)17-4-2-3-5-18(17)30(33)34)22(32)26-20-8-9-25-28(20)12-14-6-7-15(23)11-16(14)24/h2-11H,12H2,1H3,(H,26,32).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 499.31 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55435436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).