3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one

C16H14F3N3O4S — CID 59370166

IUPAC3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)ccc1=O
InChIInChI=1S/C16H14F3N3O4S/c1-21(2)9-7-13(23)15-14(24)8-10-22(20-15)11-3-5-12(6-4-11)27(25,26)16(17,18)19/h3-10H,1-2H3/b9-7+
InChIKeyYHKPUDLGEDQRNL-VQHVLOKHSA-N
MW401.37 g/mol
LogP1.78
Rot. Bonds5

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

3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one (PubChem CID 59370166) has the molecular formula C16H14F3N3O4S and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
PubChem CID59370166
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)ccc1=O
InChIInChI=1S/C16H14F3N3O4S/c1-21(2)9-7-13(23)15-14(24)8-10-22(20-15)11-3-5-12(6-4-11)27(25,26)16(17,18)19/h3-10H,1-2H3/b9-7+
InChIKeyYHKPUDLGEDQRNL-VQHVLOKHSA-N
XLogP1.78
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one (CID 59370166) is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one is CN(C)/C=C/C(=O)c1nn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)ccc1=O.
What is the InChIKey of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The InChIKey is YHKPUDLGEDQRNL-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H14F3N3O4S/c1-21(2)9-7-13(23)15-14(24)8-10-22(20-15)11-3-5-12(6-4-11)27(25,26)16(17,18)19/h3-10H,1-2H3/b9-7+.
What are the key properties of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one has a molecular weight of 401.37 g/mol, XLogP of 1.78, 5 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-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 59370166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).