7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C13H14F3N3O — CID 144606850

IUPAC7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1C2
InChIInChI=1S/C13H14F3N3O/c1-12(2)4-8-6(9(20)5-12)3-7-10(13(14,15)16)18-19-11(7)17-8/h3-5H2,1-2H3,(H2,17,18,19)
InChIKeyTYMWMXBFFYEFMQ-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.04
Rot. Bonds

About 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 144606850) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID144606850
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1C2
InChIInChI=1S/C13H14F3N3O/c1-12(2)4-8-6(9(20)5-12)3-7-10(13(14,15)16)18-19-11(7)17-8/h3-5H2,1-2H3,(H2,17,18,19)
InChIKeyTYMWMXBFFYEFMQ-UHFFFAOYSA-N
XLogP3.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one with MolForge

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Related Compounds

3,8,8-trimethyl-2-methylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
CID 101381241
3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980425
(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 144606912
4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980398
3,7,7-trimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 4210238
2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 139295816
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 144606918
(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750801
(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750804
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 144606850) is 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1C2.
What is the InChIKey of 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is TYMWMXBFFYEFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-12(2)4-8-6(9(20)5-12)3-7-10(13(14,15)16)18-19-11(7)17-8/h3-5H2,1-2H3,(H2,17,18,19).
What are the key properties of 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 285.27 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 144606850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).