3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C17H16F3N3O2 — CID 59436158

IUPAC3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESC/C(=C\C(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O)N(C)C
InChIInChI=1S/C17H16F3N3O2/c1-11(22(2)3)9-15(25)16-14(24)7-8-23(21-16)13-6-4-5-12(10-13)17(18,19)20/h4-10H,1-3H3/b11-9+
InChIKeyVTYKYEGZBHCKDE-PKNBQFBNSA-N
MW351.33 g/mol
LogP2.90
Rot. Bonds4

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

3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 59436158) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID59436158
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESC/C(=C\C(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O)N(C)C
InChIInChI=1S/C17H16F3N3O2/c1-11(22(2)3)9-15(25)16-14(24)7-8-23(21-16)13-6-4-5-12(10-13)17(18,19)20/h4-10H,1-3H3/b11-9+
InChIKeyVTYKYEGZBHCKDE-PKNBQFBNSA-N
XLogP2.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 59436158) is 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is C/C(=C\C(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O)N(C)C.
What is the InChIKey of 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is VTYKYEGZBHCKDE-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-11(22(2)3)9-15(25)16-14(24)7-8-23(21-16)13-6-4-5-12(10-13)17(18,19)20/h4-10H,1-3H3/b11-9+.
What are the key properties of 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 351.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(dimethylamino)but-2-enoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 59436158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).