5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H16F3N3O3 — CID 70983312

IUPAC5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C2=COC=C(C3=CC=CCC3)O2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)21-20(15-9-5-2-6-10-15)22-27-16(11-19(30)29(22)28-21)18-13-31-12-17(32-18)14-7-3-1-4-8-14/h1-3,5-7,9-13,28H,4,8H2
InChIKeyDSLTYIFJACRALR-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.17
Rot. Bonds3

About 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 70983312) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID70983312
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC Name5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C2=COC=C(C3=CC=CCC3)O2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)21-20(15-9-5-2-6-10-15)22-27-16(11-19(30)29(22)28-21)18-13-31-12-17(32-18)14-7-3-1-4-8-14/h1-3,5-7,9-13,28H,4,8H2
InChIKeyDSLTYIFJACRALR-UHFFFAOYSA-N
XLogP5.17
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 70983312) is 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(C2=COC=C(C3=CC=CCC3)O2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DSLTYIFJACRALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c24-23(25,26)21-20(15-9-5-2-6-10-15)22-27-16(11-19(30)29(22)28-21)18-13-31-12-17(32-18)14-7-3-1-4-8-14/h1-3,5-7,9-13,28H,4,8H2.
What are the key properties of 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 439.39 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70983312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).