5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one

C14H14F3N3O2 — CID 22733004

IUPAC5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(-c3ccno3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C14H14F3N3O2/c1-13(2)5-3-8-10(12(13)21)11(9-4-6-18-22-9)19-20(8)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3
InChIKeyQLTJOOKOHCFTFK-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.26
Rot. Bonds2

About 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one

5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (PubChem CID 22733004) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
PubChem CID22733004
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(-c3ccno3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C14H14F3N3O2/c1-13(2)5-3-8-10(12(13)21)11(9-4-6-18-22-9)19-20(8)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3
InChIKeyQLTJOOKOHCFTFK-UHFFFAOYSA-N
XLogP3.26
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The IUPAC name of 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (CID 22733004) is 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The canonical SMILES for 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is CC1(C)CCc2c(c(-c3ccno3)nn2CC(F)(F)F)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The InChIKey is QLTJOOKOHCFTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-13(2)5-3-8-10(12(13)21)11(9-4-6-18-22-9)19-20(8)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one has a molecular weight of 313.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 22733004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).