6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C16H17F3N2O — CID 91755686

IUPAC6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)C2C(c3cccc(C(F)(F)F)c3)=NNC2C1
InChIInChI=1S/C16H17F3N2O/c1-15(2)7-11-13(12(22)8-15)14(21-20-11)9-4-3-5-10(6-9)16(17,18)19/h3-6,11,13,20H,7-8H2,1-2H3
InChIKeyVXFCTMWUXGFSCN-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.39
Rot. Bonds1

About 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one

6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 91755686) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID91755686
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)C2C(c3cccc(C(F)(F)F)c3)=NNC2C1
InChIInChI=1S/C16H17F3N2O/c1-15(2)7-11-13(12(22)8-15)14(21-20-11)9-4-3-5-10(6-9)16(17,18)19/h3-6,11,13,20H,7-8H2,1-2H3
InChIKeyVXFCTMWUXGFSCN-UHFFFAOYSA-N
XLogP3.39
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3,5-difluoro-4-methylphenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969069
1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane
CID 176969075
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one
CID 176969112
6-(3-fluoro-4,5-dimethylphenyl)-1-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969168
6-(3,4-difluorophenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969186
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one
CID 176969212
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one
CID 176969292
6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969311
3-(2,4-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755608
3-(3-fluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755646
6,6-dimethyl-3-[2-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755687
3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755738

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 91755686) is 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)C2C(c3cccc(C(F)(F)F)c3)=NNC2C1.
What is the InChIKey of 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is VXFCTMWUXGFSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-15(2)7-11-13(12(22)8-15)14(21-20-11)9-4-3-5-10(6-9)16(17,18)19/h3-6,11,13,20H,7-8H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 310.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 91755686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).