1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide

C19H15ClN4O5 — CID 9090939

IUPAC1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2cc([N+](=O)[O-])ccc2O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN4O5/c1-11-8-17(26)18(22-23(11)14-4-2-13(20)3-5-14)19(27)21-10-12-9-15(24(28)29)6-7-16(12)25/h2-9,25H,10H2,1H3,(H,21,27)
InChIKeyFDUBRJOWYVLAPT-UHFFFAOYSA-N
MW414.81 g/mol
LogP2.74
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide

1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 9090939) has the molecular formula C19H15ClN4O5 and a molecular weight of 414.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
PubChem CID9090939
Molecular FormulaC19H15ClN4O5
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Name1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCc2cc([N+](=O)[O-])ccc2O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN4O5/c1-11-8-17(26)18(22-23(11)14-4-2-13(20)3-5-14)19(27)21-10-12-9-15(24(28)29)6-7-16(12)25/h2-9,25H,10H2,1H3,(H,21,27)
InChIKeyFDUBRJOWYVLAPT-UHFFFAOYSA-N
XLogP2.74
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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)-6-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-oxopyridazine-3-carboxamide
CID 46470151
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 86968285
1-(4-chlorophenyl)-6-methyl-N-(5-methylhexan-2-yl)-4-oxopyridazine-3-carboxamide
CID 46515956
1-(4-chlorophenyl)-N-(4-ethylphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9077968
1-(4-chlorophenyl)-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 9088610
1-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9191703
N'-[2-(4-chlorophenyl)acetyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carbohydrazide
CID 26924295
2,5-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]thiophene-3-carboxamide
CID 17415401
N'-(3-chlorobenzoyl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 27669104
2,3-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide
CID 17404036
1-(4-chlorophenyl)-6-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-4-oxopyridazine-3-carboxamide
CID 32586451
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805528

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide (CID 9090939) is 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCc2cc([N+](=O)[O-])ccc2O)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is FDUBRJOWYVLAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5/c1-11-8-17(26)18(22-23(11)14-4-2-13(20)3-5-14)19(27)21-10-12-9-15(24(28)29)6-7-16(12)25/h2-9,25H,10H2,1H3,(H,21,27).
What are the key properties of 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide?
1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 414.81 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 9090939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).