(4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C24H24N4O4 — CID 23647041

IUPAC(4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1
InChIInChI=1S/C24H24N4O4/c1-15-13-23(30)26-27-24(15)17-7-9-18(10-8-17)25-21-3-2-4-22(29)20(21)14-16-5-11-19(12-6-16)28(31)32/h5-12,15,25H,2-4,13-14H2,1H3,(H,26,30)/t15-/m1/s1
InChIKeyXTNVLKWVADSCKB-OAHLLOKOSA-N
MW432.48 g/mol
LogP4.12
Rot. Bonds6

About (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

(4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23647041) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23647041
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1
InChIInChI=1S/C24H24N4O4/c1-15-13-23(30)26-27-24(15)17-7-9-18(10-8-17)25-21-3-2-4-22(29)20(21)14-16-5-11-19(12-6-16)28(31)32/h5-12,15,25H,2-4,13-14H2,1H3,(H,26,30)/t15-/m1/s1
InChIKeyXTNVLKWVADSCKB-OAHLLOKOSA-N
XLogP4.12
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 23647041) is (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1.
What is the InChIKey of (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is XTNVLKWVADSCKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15-13-23(30)26-27-24(15)17-7-9-18(10-8-17)25-21-3-2-4-22(29)20(21)14-16-5-11-19(12-6-16)28(31)32/h5-12,15,25H,2-4,13-14H2,1H3,(H,26,30)/t15-/m1/s1.
What are the key properties of (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
(4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 432.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-3-[4-[[2-[(4-nitrophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23647041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).