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

C20H21F3N2O — CID 22732714

IUPAC5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(C3CC3c3ccccc3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C20H21F3N2O/c1-19(2)9-8-15-16(18(19)26)17(24-25(15)11-20(21,22)23)14-10-13(14)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyPUPRLDOOCGHXBF-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.87
Rot. Bonds3

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

5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (PubChem CID 22732714) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
PubChem CID22732714
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(C3CC3c3ccccc3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C20H21F3N2O/c1-19(2)9-8-15-16(18(19)26)17(24-25(15)11-20(21,22)23)14-10-13(14)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyPUPRLDOOCGHXBF-UHFFFAOYSA-N
XLogP4.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.87
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-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The IUPAC name of 5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (CID 22732714) is 5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The canonical SMILES for 5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is CC1(C)CCc2c(c(C3CC3c3ccccc3)nn2CC(F)(F)F)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The InChIKey is PUPRLDOOCGHXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-19(2)9-8-15-16(18(19)26)17(24-25(15)11-20(21,22)23)14-10-13(14)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one has a molecular weight of 362.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 22732714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).