5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one

C23H18N4O5 — CID 140623706

IUPAC5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one
SMILESCOc1cc(-c2cc(=O)n(C)nc2-c2cc([N+](=O)[O-])ccc2Oc2ccccc2)ccn1
InChIInChI=1S/C23H18N4O5/c1-26-22(28)14-18(15-10-11-24-21(12-15)31-2)23(25-26)19-13-16(27(29)30)8-9-20(19)32-17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyOCUXSXRELJVPSV-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.22
Rot. Bonds6

About 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one

5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one (PubChem CID 140623706) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one
PubChem CID140623706
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one
SMILESCOc1cc(-c2cc(=O)n(C)nc2-c2cc([N+](=O)[O-])ccc2Oc2ccccc2)ccn1
InChIInChI=1S/C23H18N4O5/c1-26-22(28)14-18(15-10-11-24-21(12-15)31-2)23(25-26)19-13-16(27(29)30)8-9-20(19)32-17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyOCUXSXRELJVPSV-UHFFFAOYSA-N
XLogP4.22
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-methyl-4-(5-nitro-2-phenoxyphenyl)-1H-pyrrolo[2,3-d]pyridazin-7-one
CID 136502907
2-methoxy-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyridine
CID 71286121
N-methyl-4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzenesulfonamide
CID 140623627
1-methyl-5-nitro-3-(2-propan-2-yloxy-4-pyridinyl)indazole
CID 58371938
3-(2-methoxy-5-nitrophenyl)-2-phenylbenzo[g]quinoxaline
CID 23988493
N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
CID 140623694
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
2-methyl-5-(3-morpholin-4-ylphenyl)-6-(2-phenoxyphenyl)pyridazin-3-one
CID 140623630
4-[5-nitro-2-(3-nitrophenoxy)phenyl]-2-phenylquinazoline
CID 2179824
5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole
CID 175684541
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole
CID 58042274

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one?
The IUPAC name of 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one (CID 140623706) is 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one?
The canonical SMILES for 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one is COc1cc(-c2cc(=O)n(C)nc2-c2cc([N+](=O)[O-])ccc2Oc2ccccc2)ccn1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one?
The InChIKey is OCUXSXRELJVPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-26-22(28)14-18(15-10-11-24-21(12-15)31-2)23(25-26)19-13-16(27(29)30)8-9-20(19)32-17-6-4-3-5-7-17/h3-14H,1-2H3.
What are the key properties of 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one?
5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one has a molecular weight of 430.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-pyridinyl)-2-methyl-6-(5-nitro-2-phenoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 140623706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).