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

C17H17F3N2O — CID 22732711

IUPAC5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(-c3ccccc3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C17H17F3N2O/c1-16(2)9-8-12-13(15(16)23)14(11-6-4-3-5-7-11)21-22(12)10-17(18,19)20/h3-7H,8-10H2,1-2H3
InChIKeyGSHRIBIVPVJRBY-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.27
Rot. Bonds2

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

5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (PubChem CID 22732711) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
PubChem CID22732711
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(-c3ccccc3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C17H17F3N2O/c1-16(2)9-8-12-13(15(16)23)14(11-6-4-3-5-7-11)21-22(12)10-17(18,19)20/h3-7H,8-10H2,1-2H3
InChIKeyGSHRIBIVPVJRBY-UHFFFAOYSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The IUPAC name of 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (CID 22732711) is 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The canonical SMILES for 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is CC1(C)CCc2c(c(-c3ccccc3)nn2CC(F)(F)F)C1=O.
What is the InChIKey of 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The InChIKey is GSHRIBIVPVJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-16(2)9-8-12-13(15(16)23)14(11-6-4-3-5-7-11)21-22(12)10-17(18,19)20/h3-7H,8-10H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one has a molecular weight of 322.33 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-phenyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 22732711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).