1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one

C13H12F3N3O2 — CID 138669591

IUPAC1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-18-8-10(7-17-18)4-5-12(21)19-6-2-1-3-11(19)20/h1,3-5,7-8H,2,6,9H2/b5-4+
InChIKeyXGUCFEFXNODYMR-SNAWJCMRSA-N
MW299.25 g/mol
LogP1.77
Rot. Bonds3

About 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one

1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 138669591) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID138669591
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-18-8-10(7-17-18)4-5-12(21)19-6-2-1-3-11(19)20/h1,3-5,7-8H,2,6,9H2/b5-4+
InChIKeyXGUCFEFXNODYMR-SNAWJCMRSA-N
XLogP1.77
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 138669591) is 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one is O=C1C=CCCN1C(=O)/C=C/c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is XGUCFEFXNODYMR-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)9-18-8-10(7-17-18)4-5-12(21)19-6-2-1-3-11(19)20/h1,3-5,7-8H,2,6,9H2/b5-4+.
What are the key properties of 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 299.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 138669591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).