4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one

C17H20N2O2 — CID 118937994

IUPAC4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one
SMILES[2H]c1c(C(=C)OCC)c(-c2ccccc2)nn(C(C)C([2H])[2H])c1=O
InChIInChI=1S/C17H20N2O2/c1-5-21-13(4)15-11-16(20)19(12(2)3)18-17(15)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/i2D2,11D
InChIKeyOSAWXNHUOIBUBV-KAPDWNODSA-N
MW287.38 g/mol
LogP3.50
Rot. Bonds6

About 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one

4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one (PubChem CID 118937994) has the molecular formula C17H20N2O2 and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one
PubChem CID118937994
Molecular FormulaC17H20N2O2
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one
SMILES[2H]c1c(C(=C)OCC)c(-c2ccccc2)nn(C(C)C([2H])[2H])c1=O
InChIInChI=1S/C17H20N2O2/c1-5-21-13(4)15-11-16(20)19(12(2)3)18-17(15)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/i2D2,11D
InChIKeyOSAWXNHUOIBUBV-KAPDWNODSA-N
XLogP3.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate
CID 11427001
ethyl (E)-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)prop-2-enoate
CID 24750051
2-Methyl-6-(3-phenylmethoxypropyl)pyridazin-3-one
CID 52941823
2-Methyl-6-(2-phenylmethoxyethyl)pyridazin-3-one
CID 52947898
6-Benzyl-5-methoxy-2-methylpyridazin-3-one
CID 145951657
6-Benzyl-2-methyl-5-phenylmethoxypyridazin-3-one
CID 145957716
2-(3-ethoxy-6-oxo-4-phenylpyridazin-1-yl)-N-fluoro-N-(3-methylcyclobutyl)acetamide
CID 170368572
6-(3-Fluorophenyl)-5-methoxy-2-propan-2-ylpyridazin-3-one
CID 173233280
(5-Amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl acetate
CID 68897694
(5-Amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl butanoate
CID 69024528
4-Deuterio-5-(1-ethoxyethenyl)-2-(oxan-2-yl)-6-(2,3,4-trideuteriophenyl)pyridazin-3-one
CID 118938008
5-(1-Ethoxyethenyl)-2-methyl-6-phenylpyridazin-3-one
CID 118938012

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one?
The IUPAC name of 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one (CID 118937994) is 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one.
What is the SMILES notation for 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one?
The canonical SMILES for 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one is [2H]c1c(C(=C)OCC)c(-c2ccccc2)nn(C(C)C([2H])[2H])c1=O.
What is the InChIKey of 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one?
The InChIKey is OSAWXNHUOIBUBV-KAPDWNODSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-5-21-13(4)15-11-16(20)19(12(2)3)18-17(15)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/i2D2,11D.
What are the key properties of 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one?
4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one has a molecular weight of 287.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2-(1,1-dideuteriopropan-2-yl)-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one is sourced from PubChem (CID 118937994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).