6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide

C22H18N6O4 — CID 55812359

IUPAC6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(Cn3cccn3)cc2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N6O4/c1-15-13-20(29)21(25-27(15)18-5-2-3-6-19(18)28(31)32)22(30)24-17-9-7-16(8-10-17)14-26-12-4-11-23-26/h2-13H,14H2,1H3,(H,24,30)
InChIKeyQDIQYLDNEATBOX-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.95
Rot. Bonds6

About 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide

6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 55812359) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide
PubChem CID55812359
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(Cn3cccn3)cc2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N6O4/c1-15-13-20(29)21(25-27(15)18-5-2-3-6-19(18)28(31)32)22(30)24-17-9-7-16(8-10-17)14-26-12-4-11-23-26/h2-13H,14H2,1H3,(H,24,30)
InChIKeyQDIQYLDNEATBOX-UHFFFAOYSA-N
XLogP2.95
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.95
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-(3-pyrazol-1-ylpropyl)pyridazine-3-carboxamide
CID 55600147
N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51952202
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51613671
N-[4-(2-methoxyphenoxy)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 27054324
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55435436
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide (CID 55812359) is 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2ccc(Cn3cccn3)cc2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is QDIQYLDNEATBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4/c1-15-13-20(29)21(25-27(15)18-5-2-3-6-19(18)28(31)32)22(30)24-17-9-7-16(8-10-17)14-26-12-4-11-23-26/h2-13H,14H2,1H3,(H,24,30).
What are the key properties of 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 430.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55812359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).