3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide

C15H14F3N3O — CID 91939659

IUPAC3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)13-8-10-21(20-13)11-9-19-14(22)7-6-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,19,22)
InChIKeyXAXBZNUZJLYXBU-UHFFFAOYSA-N
MW309.29 g/mol
LogP2.73
Rot. Bonds5

About 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide

3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide (PubChem CID 91939659) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide
PubChem CID91939659
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)13-8-10-21(20-13)11-9-19-14(22)7-6-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,19,22)
InChIKeyXAXBZNUZJLYXBU-UHFFFAOYSA-N
XLogP2.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide?
The IUPAC name of 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide (CID 91939659) is 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide is O=C(C=Cc1ccccc1)NCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide?
The InChIKey is XAXBZNUZJLYXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c16-15(17,18)13-8-10-21(20-13)11-9-19-14(22)7-6-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,19,22).
What are the key properties of 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide?
3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide has a molecular weight of 309.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 91939659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).