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

C18H19F3N2O2 — CID 22733033

IUPAC7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(COc3ccccc3)nn(CC(F)(F)F)c21
InChIInChI=1S/C18H19F3N2O2/c1-17(2)9-8-14(24)15-13(10-25-12-6-4-3-5-7-12)22-23(16(15)17)11-18(19,20)21/h3-7H,8-11H2,1-2H3
InChIKeySWURZJFUWHWWAT-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.28
Rot. Bonds4

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

7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (PubChem CID 22733033) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
PubChem CID22733033
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(COc3ccccc3)nn(CC(F)(F)F)c21
InChIInChI=1S/C18H19F3N2O2/c1-17(2)9-8-14(24)15-13(10-25-12-6-4-3-5-7-12)22-23(16(15)17)11-18(19,20)21/h3-7H,8-11H2,1-2H3
InChIKeySWURZJFUWHWWAT-UHFFFAOYSA-N
XLogP4.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The IUPAC name of 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (CID 22733033) is 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.
What is the SMILES notation for 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The canonical SMILES for 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is CC1(C)CCC(=O)c2c(COc3ccccc3)nn(CC(F)(F)F)c21.
What is the InChIKey of 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The InChIKey is SWURZJFUWHWWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-17(2)9-8-14(24)15-13(10-25-12-6-4-3-5-7-12)22-23(16(15)17)11-18(19,20)21/h3-7H,8-11H2,1-2H3.
What are the key properties of 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one has a molecular weight of 352.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-(phenoxymethyl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is sourced from PubChem (CID 22733033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).