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

C16H14F3N3O2 — CID 59436161

IUPAC3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccccc2C(F)(F)F)ccc1=O
InChIInChI=1S/C16H14F3N3O2/c1-21(2)9-7-13(23)15-14(24)8-10-22(20-15)12-6-4-3-5-11(12)16(17,18)19/h3-10H,1-2H3/b9-7+
InChIKeyCTIHEGQZBTWXMN-VQHVLOKHSA-N
MW337.30 g/mol
LogP2.51
Rot. Bonds4

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

3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 59436161) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID59436161
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccccc2C(F)(F)F)ccc1=O
InChIInChI=1S/C16H14F3N3O2/c1-21(2)9-7-13(23)15-14(24)8-10-22(20-15)12-6-4-3-5-11(12)16(17,18)19/h3-10H,1-2H3/b9-7+
InChIKeyCTIHEGQZBTWXMN-VQHVLOKHSA-N
XLogP2.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.51
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)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 59436161) is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is CN(C)/C=C/C(=O)c1nn(-c2ccccc2C(F)(F)F)ccc1=O.
What is the InChIKey of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is CTIHEGQZBTWXMN-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-21(2)9-7-13(23)15-14(24)8-10-22(20-15)12-6-4-3-5-11(12)16(17,18)19/h3-10H,1-2H3/b9-7+.
What are the key properties of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 337.30 g/mol, XLogP of 2.51, 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)prop-2-enoyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 59436161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).