5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one

C25H21N3O5 — CID 18369357

IUPAC5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(-c2cc(=O)n(Cc3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H21N3O5/c1-32-21-11-5-18(6-12-21)23-15-24(29)27(16-17-3-9-20(10-4-17)28(30)31)26-25(23)19-7-13-22(33-2)14-8-19/h3-15H,16H2,1-2H3
InChIKeyMGRMLYYSMVRZSO-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.55
Rot. Bonds7

About 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one

5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one (PubChem CID 18369357) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
PubChem CID18369357
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(-c2cc(=O)n(Cc3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H21N3O5/c1-32-21-11-5-18(6-12-21)23-15-24(29)27(16-17-3-9-20(10-4-17)28(30)31)26-25(23)19-7-13-22(33-2)14-8-19/h3-15H,16H2,1-2H3
InChIKeyMGRMLYYSMVRZSO-UHFFFAOYSA-N
XLogP4.55
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
CID 18369387
N-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41247957
5-hydroxy-2-[(4-methoxyphenyl)methyl]-6-phenylpyridazin-3-one
CID 123582637
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999
2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium
CID 10936258
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-5-pyridin-4-ylpyridazine-3-thione
CID 18369440
6-(4-methoxyphenyl)-2-methyl-5-phenylpyridazin-3-one
CID 59651906
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
6-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 2765304
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121033533

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The IUPAC name of 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one (CID 18369357) is 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one is COc1ccc(-c2cc(=O)n(Cc3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The InChIKey is MGRMLYYSMVRZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-32-21-11-5-18(6-12-21)23-15-24(29)27(16-17-3-9-20(10-4-17)28(30)31)26-25(23)19-7-13-22(33-2)14-8-19/h3-15H,16H2,1-2H3.
What are the key properties of 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one has a molecular weight of 443.46 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 18369357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).