3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

C15H18F3N3O — CID 123854945

IUPAC3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(C)(C(F)(F)F)C1C(=O)CC(C)(C)CC1=N2
InChIInChI=1S/C15H18F3N3O/c1-7-10-12(21-20-7)19-8-5-13(2,3)6-9(22)11(8)14(10,4)15(16,17)18/h11H,5-6H2,1-4H3,(H,20,21)
InChIKeyVDHDFEDWVLALPS-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.63
Rot. Bonds

About 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 123854945) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID123854945
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(C)(C(F)(F)F)C1C(=O)CC(C)(C)CC1=N2
InChIInChI=1S/C15H18F3N3O/c1-7-10-12(21-20-7)19-8-5-13(2,3)6-9(22)11(8)14(10,4)15(16,17)18/h11H,5-6H2,1-4H3,(H,20,21)
InChIKeyVDHDFEDWVLALPS-UHFFFAOYSA-N
XLogP3.63
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one with MolForge

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Related Compounds

3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123669458
3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123584087
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123791640
3,7,7-trimethyl-4-(2-methylphenyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123607285
4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123876024
(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 137348563
4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione
CID 90915823
ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate
CID 123144480
(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980425
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422
ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91224962

Frequently Asked Questions

What is the IUPAC name of 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 123854945) is 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1C(C)(C(F)(F)F)C1C(=O)CC(C)(C)CC1=N2.
What is the InChIKey of 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is VDHDFEDWVLALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-7-10-12(21-20-7)19-8-5-13(2,3)6-9(22)11(8)14(10,4)15(16,17)18/h11H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 313.32 g/mol, XLogP of 3.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 123854945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).