1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide

C24H16ClN7O4 — CID 126073484

IUPAC1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide
SMILESCc1c(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)nn(-c2ccc(Cl)cc2)c(=O)c1C#N
InChIInChI=1S/C24H16ClN7O4/c1-15-21(13-26)24(34)31(18-6-4-16(25)5-7-18)29-22(15)23(33)28-27-14-20-3-2-12-30(20)17-8-10-19(11-9-17)32(35)36/h2-12,14H,1H3,(H,28,33)/b27-14-
InChIKeyJGCNJYVEZSCENB-VYYCAZPPSA-N
MW501.89 g/mol
LogP3.53
Rot. Bonds6

About 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide

1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide (PubChem CID 126073484) has the molecular formula C24H16ClN7O4 and a molecular weight of 501.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide
PubChem CID126073484
Molecular FormulaC24H16ClN7O4
Molecular Weight501.89 g/mol
Exact Mass501.10
IUPAC Name1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide
SMILESCc1c(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)nn(-c2ccc(Cl)cc2)c(=O)c1C#N
InChIInChI=1S/C24H16ClN7O4/c1-15-21(13-26)24(34)31(18-6-4-16(25)5-7-18)29-22(15)23(33)28-27-14-20-3-2-12-30(20)17-8-10-19(11-9-17)32(35)36/h2-12,14H,1H3,(H,28,33)/b27-14-
InChIKeyJGCNJYVEZSCENB-VYYCAZPPSA-N
XLogP3.53
TPSA148.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
CID 40932509
5-cyano-4-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 126077875
1-(4-chlorophenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064863
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 137138076
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
4-[(E)-[[5-cyano-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 126071603
N-[(E)-anthracen-9-ylmethylideneamino]-5-cyano-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068764
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068454

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide (CID 126073484) is 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide is Cc1c(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)nn(-c2ccc(Cl)cc2)c(=O)c1C#N.
What is the InChIKey of 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide?
The InChIKey is JGCNJYVEZSCENB-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H16ClN7O4/c1-15-21(13-26)24(34)31(18-6-4-16(25)5-7-18)29-22(15)23(33)28-27-14-20-3-2-12-30(20)17-8-10-19(11-9-17)32(35)36/h2-12,14H,1H3,(H,28,33)/b27-14-.
What are the key properties of 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide?
1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide has a molecular weight of 501.89 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 126073484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).