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

C18H19F3N2O — CID 22732718

IUPAC3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(Cc3ccccc3)nn(CC(F)(F)F)c21
InChIInChI=1S/C18H19F3N2O/c1-17(2)9-8-14(24)15-13(10-12-6-4-3-5-7-12)22-23(16(15)17)11-18(19,20)21/h3-7H,8-11H2,1-2H3
InChIKeyKMGUUZQZVINPRI-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.29
Rot. Bonds3

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

3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (PubChem CID 22732718) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
PubChem CID22732718
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(Cc3ccccc3)nn(CC(F)(F)F)c21
InChIInChI=1S/C18H19F3N2O/c1-17(2)9-8-14(24)15-13(10-12-6-4-3-5-7-12)22-23(16(15)17)11-18(19,20)21/h3-7H,8-11H2,1-2H3
InChIKeyKMGUUZQZVINPRI-UHFFFAOYSA-N
XLogP4.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-{4-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]phenyl}ethanone
CID 24826947
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-1-methyl-6,7-dihydro-5H-indazol-4-one
CID 44441218
1-(2,4-Dimethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 118711129
3,6,6-Trimethyl-1-(2-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 620160
Sbb038309
CID 2912831
1-Benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 749826
1-Benzoyl-6,6-dimethyl-3-propyl-5,7-dihydroindazol-4-one
CID 788456
3-cyclohexyl-2-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one
CID 57394999
1-(2,3-Dimethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 118711130
1-(2,5-Dimethylphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 118711131
1-(4-fluorophenyl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 729189
3-butyl-2-(2-fluorophenyl)-6-phenyl-2,5,6,7-tetrahydro-4H-indazol-4-one
CID 3424070

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The IUPAC name of 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (CID 22732718) is 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.
What is the SMILES notation for 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The canonical SMILES for 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is CC1(C)CCC(=O)c2c(Cc3ccccc3)nn(CC(F)(F)F)c21.
What is the InChIKey of 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The InChIKey is KMGUUZQZVINPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O/c1-17(2)9-8-14(24)15-13(10-12-6-4-3-5-7-12)22-23(16(15)17)11-18(19,20)21/h3-7H,8-11H2,1-2H3.
What are the key properties of 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one has a molecular weight of 336.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is sourced from PubChem (CID 22732718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).