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

C18H25F3N2O — CID 22732646

IUPAC3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(CCC3CCCC3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C18H25F3N2O/c1-17(2)10-9-14-15(16(17)24)13(8-7-12-5-3-4-6-12)22-23(14)11-18(19,20)21/h12H,3-11H2,1-2H3
InChIKeyTYCICJUUTSCIQL-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.72
Rot. Bonds4

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

3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (PubChem CID 22732646) has the molecular formula C18H25F3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
PubChem CID22732646
Molecular FormulaC18H25F3N2O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(CCC3CCCC3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C18H25F3N2O/c1-17(2)10-9-14-15(16(17)24)13(8-7-12-5-3-4-6-12)22-23(14)11-18(19,20)21/h12H,3-11H2,1-2H3
InChIKeyTYCICJUUTSCIQL-UHFFFAOYSA-N
XLogP4.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The IUPAC name of 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (CID 22732646) is 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The canonical SMILES for 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is CC1(C)CCc2c(c(CCC3CCCC3)nn2CC(F)(F)F)C1=O.
What is the InChIKey of 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The InChIKey is TYCICJUUTSCIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O/c1-17(2)10-9-14-15(16(17)24)13(8-7-12-5-3-4-6-12)22-23(14)11-18(19,20)21/h12H,3-11H2,1-2H3.
What are the key properties of 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one has a molecular weight of 342.41 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentylethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 22732646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).