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

C20H16F7N3O — CID 123876024

IUPAC4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C(F)(F)F)c3C2c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C20H16F7N3O/c1-18(2)6-11-14(12(31)7-18)13(9-4-3-8(21)5-10(9)19(22,23)24)15-16(20(25,26)27)29-30-17(15)28-11/h3-5,13-14H,6-7H2,1-2H3,(H,29,30)
InChIKeyYROBSLHNUWROQH-UHFFFAOYSA-N
MW447.35 g/mol
LogP5.81
Rot. Bonds1

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

4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 123876024) has the molecular formula C20H16F7N3O and a molecular weight of 447.35 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID123876024
Molecular FormulaC20H16F7N3O
Molecular Weight447.35 g/mol
Exact Mass447.12
IUPAC Name4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C(F)(F)F)c3C2c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C20H16F7N3O/c1-18(2)6-11-14(12(31)7-18)13(9-4-3-8(21)5-10(9)19(22,23)24)15-16(20(25,26)27)29-30-17(15)28-11/h3-5,13-14H,6-7H2,1-2H3,(H,29,30)
InChIKeyYROBSLHNUWROQH-UHFFFAOYSA-N
XLogP5.81
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123584087
3,7,7-trimethyl-4-(2-methylphenyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123607285
(10S)-7,7-dimethyl-10-[2-(trifluoromethyl)phenyl]-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6964986
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
3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123854945
(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 134715932
(10R)-10-(3-fluorophenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7188711
(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 6984294
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123791640
N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide
CID 123764673
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199
3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123669458

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 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) is 4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2C(=Nc3n[nH]c(C(F)(F)F)c3C2c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is YROBSLHNUWROQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7N3O/c1-18(2)6-11-14(12(31)7-18)13(9-4-3-8(21)5-10(9)19(22,23)24)15-16(20(25,26)27)29-30-17(15)28-11/h3-5,13-14H,6-7H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 447.35 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 123876024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).