1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one

C17H15F2N3O5 — CID 59436220

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)/C=C/N(C)C)c1=O
InChIInChI=1S/C17H15F2N3O5/c1-21(2)8-7-11(23)14-15(24)13(25-3)9-22(20-14)10-5-4-6-12-16(10)27-17(18,19)26-12/h4-9H,1-3H3/b8-7+
InChIKeyXXOKNSUPFSESCA-BQYQJAHWSA-N
MW379.32 g/mol
LogP1.82
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one (PubChem CID 59436220) has the molecular formula C17H15F2N3O5 and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one
PubChem CID59436220
Molecular FormulaC17H15F2N3O5
Molecular Weight379.32 g/mol
Exact Mass379.10
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)/C=C/N(C)C)c1=O
InChIInChI=1S/C17H15F2N3O5/c1-21(2)8-7-11(23)14-15(24)13(25-3)9-22(20-14)10-5-4-6-12-16(10)27-17(18,19)26-12/h4-9H,1-3H3/b8-7+
InChIKeyXXOKNSUPFSESCA-BQYQJAHWSA-N
XLogP1.82
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N,5-dimethoxy-N-methyl-4-oxopyridazine-3-carboxamide
CID 86643933
1-[4-(3,4-difluoropyrrol-1-yl)-2-phenylmethoxyphenyl]-3-[3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one
CID 71272472
1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
CID 59436190
1-[2-(difluoromethoxy)phenyl]-5-methoxy-N,N-dimethyl-4-oxopyridazine-3-carboxamide
CID 59436241
3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436161
3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one
CID 131745115
1-(2,3-difluoro-4-morpholin-4-ylphenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
CID 58072528
3-acetyl-1-(2,3-difluoro-4-morpholin-4-ylphenyl)-5-methoxypyridazin-4-one
CID 58072486
3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 59370163
3-acetyl-5-methoxy-1-pyridin-3-ylpyridazin-4-one
CID 59436177
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one
CID 59436283

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one (CID 59436220) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one is COc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)/C=C/N(C)C)c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one?
The InChIKey is XXOKNSUPFSESCA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15F2N3O5/c1-21(2)8-7-11(23)14-15(24)13(25-3)9-22(20-14)10-5-4-6-12-16(10)27-17(18,19)26-12/h4-9H,1-3H3/b8-7+.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one has a molecular weight of 379.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methoxypyridazin-4-one is sourced from PubChem (CID 59436220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).