3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one

C20H24N4O4S — CID 59370113

IUPAC3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1=O
InChIInChI=1S/C20H24N4O4S/c1-22(2)13-9-18(25)20-19(26)10-14-24(21-20)16-7-6-8-17(15-16)29(27,28)23-11-4-3-5-12-23/h6-10,13-15H,3-5,11-12H2,1-2H3/b13-9+
InChIKeyHHTZZQFDHATRNW-UKTHLTGXSA-N
MW416.50 g/mol
LogP1.67
Rot. Bonds6

About 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one

3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one (PubChem CID 59370113) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one
PubChem CID59370113
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1=O
InChIInChI=1S/C20H24N4O4S/c1-22(2)13-9-18(25)20-19(26)10-14-24(21-20)16-7-6-8-17(15-16)29(27,28)23-11-4-3-5-12-23/h6-10,13-15H,3-5,11-12H2,1-2H3/b13-9+
InChIKeyHHTZZQFDHATRNW-UKTHLTGXSA-N
XLogP1.67
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 24239535
1-(4-fluorophenyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-4-oxopyridazine-3-carboxamide
CID 16455514
3-[4-(3,4-Difluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 25523214
3-((E)-3-Dimethylamino-acryloyl)-1-(3-trifluoromethansulfonyl-phenyl)-1H-pyridazin-4-one
CID 59370132
3-[3-(Dimethylamino)prop-2-enoyl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
CID 67430754
3-[3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 70226515
1-(4-fluorophenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
CID 42279614
1-(4-fluorophenyl)-N-[4-(2-methylpiperidine-1-sulfonyl)phenyl]-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 42279616
1-(2-fluorophenyl)-6-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-oxopyridazine-3-carboxamide
CID 56057648
3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one
CID 58072505
3-[3-((E)-3-Dimethylamino-acryloyl)-4-oxo-4H-pyridazin-1-yl]-N-methyl-benzenesulfonamide
CID 59370003
3-((E)-3-Dimethylamino-acryloyl)-1-[3-(pyrrolidine-1-sulfonyl)-phenyl]-1H-pyridazin-4-one
CID 59370023

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one (CID 59370113) is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one is CN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1=O.
What is the InChIKey of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one?
The InChIKey is HHTZZQFDHATRNW-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-22(2)13-9-18(25)20-19(26)10-14-24(21-20)16-7-6-8-17(15-16)29(27,28)23-11-4-3-5-12-23/h6-10,13-15H,3-5,11-12H2,1-2H3/b13-9+.
What are the key properties of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one?
3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one has a molecular weight of 416.50 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-piperidin-1-ylsulfonylphenyl)pyridazin-4-one is sourced from PubChem (CID 59370113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).