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

C15H15F3N2O2 — CID 22732973

IUPAC3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(-c3ccco3)nn(CC(F)(F)F)c21
InChIInChI=1S/C15H15F3N2O2/c1-14(2)6-5-9(21)11-12(10-4-3-7-22-10)19-20(13(11)14)8-15(16,17)18/h3-4,7H,5-6,8H2,1-2H3
InChIKeyIUDRYJRPBIPWFN-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.96
Rot. Bonds2

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

3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (PubChem CID 22732973) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
PubChem CID22732973
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(-c3ccco3)nn(CC(F)(F)F)c21
InChIInChI=1S/C15H15F3N2O2/c1-14(2)6-5-9(21)11-12(10-4-3-7-22-10)19-20(13(11)14)8-15(16,17)18/h3-4,7H,5-6,8H2,1-2H3
InChIKeyIUDRYJRPBIPWFN-UHFFFAOYSA-N
XLogP3.96
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The IUPAC name of 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (CID 22732973) is 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.
What is the SMILES notation for 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The canonical SMILES for 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is CC1(C)CCC(=O)c2c(-c3ccco3)nn(CC(F)(F)F)c21.
What is the InChIKey of 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The InChIKey is IUDRYJRPBIPWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-14(2)6-5-9(21)11-12(10-4-3-7-22-10)19-20(13(11)14)8-15(16,17)18/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one has a molecular weight of 312.29 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is sourced from PubChem (CID 22732973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).