3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one

C27H17F3N2O2 — CID 138115724

IUPAC3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C27H17F3N2O2/c28-27(29,30)21-13-11-19-15-25(34-24(19)16-21)23(33)14-12-20-17-32(22-9-5-2-6-10-22)31-26(20)18-7-3-1-4-8-18/h1-17H
InChIKeyOSNJUFSETHQJRO-UHFFFAOYSA-N
MW458.44 g/mol
LogP7.20
Rot. Bonds5

About 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one

3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one (PubChem CID 138115724) has the molecular formula C27H17F3N2O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one
PubChem CID138115724
Molecular FormulaC27H17F3N2O2
Molecular Weight458.44 g/mol
Exact Mass458.12
IUPAC Name3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C27H17F3N2O2/c28-27(29,30)21-13-11-19-15-25(34-24(19)16-21)23(33)14-12-20-17-32(22-9-5-2-6-10-22)31-26(20)18-7-3-1-4-8-18/h1-17H
InChIKeyOSNJUFSETHQJRO-UHFFFAOYSA-N
XLogP7.20
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 57.20
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 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one?
The IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one (CID 138115724) is 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc2ccc(C(F)(F)F)cc2o1.
What is the InChIKey of 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one?
The InChIKey is OSNJUFSETHQJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N2O2/c28-27(29,30)21-13-11-19-15-25(34-24(19)16-21)23(33)14-12-20-17-32(22-9-5-2-6-10-22)31-26(20)18-7-3-1-4-8-18/h1-17H.
What are the key properties of 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one?
3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one has a molecular weight of 458.44 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylpyrazol-4-yl)-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one is sourced from PubChem (CID 138115724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).