2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one

C21H21N3O4 — CID 94744429

IUPAC2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
SMILESCC(C)c1ccc([C@@H](O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-14(2)15-6-8-16(9-7-15)20(25)13-23-21(26)11-10-19(22-23)17-4-3-5-18(12-17)24(27)28/h3-12,14,20,25H,13H2,1-2H3/t20-/m0/s1
InChIKeyUVGVMMJLVWAGQI-FQEVSTJZSA-N
MW379.42 g/mol
LogP3.68
Rot. Bonds6

About 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one

2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one (PubChem CID 94744429) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
PubChem CID94744429
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
SMILESCC(C)c1ccc([C@@H](O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-14(2)15-6-8-16(9-7-15)20(25)13-23-21(26)11-10-19(22-23)17-4-3-5-18(12-17)24(27)28/h3-12,14,20,25H,13H2,1-2H3/t20-/m0/s1
InChIKeyUVGVMMJLVWAGQI-FQEVSTJZSA-N
XLogP3.68
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
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 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
2-(2-chloroprop-2-enyl)-6-(3-nitrophenyl)pyridazin-3-one
CID 71864720
2-[2-(diethylamino)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 7665774
N-(3,5-dichlorophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376567
N-(3-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665621
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride
CID 82445285
N-(2,4-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665589
N-(2,5-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665571
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one
CID 48925101
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 7665455

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one?
The IUPAC name of 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one (CID 94744429) is 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one is CC(C)c1ccc([C@@H](O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1.
What is the InChIKey of 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one?
The InChIKey is UVGVMMJLVWAGQI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(2)15-6-8-16(9-7-15)20(25)13-23-21(26)11-10-19(22-23)17-4-3-5-18(12-17)24(27)28/h3-12,14,20,25H,13H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one?
2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one has a molecular weight of 379.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 94744429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).