3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

C22H24FN3O — CID 123791640

IUPAC3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C4CC4)c3C2(C)c2ccccc2F)C1
InChIInChI=1S/C22H24FN3O/c1-21(2)10-15-17(16(27)11-21)22(3,13-6-4-5-7-14(13)23)18-19(12-8-9-12)25-26-20(18)24-15/h4-7,12,17H,8-11H2,1-3H3,(H,25,26)
InChIKeyTVSPLXASRMUZKR-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.82
Rot. Bonds2

About 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 123791640) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID123791640
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C4CC4)c3C2(C)c2ccccc2F)C1
InChIInChI=1S/C22H24FN3O/c1-21(2)10-15-17(16(27)11-21)22(3,13-6-4-5-7-14(13)23)18-19(12-8-9-12)25-26-20(18)24-15/h4-7,12,17H,8-11H2,1-3H3,(H,25,26)
InChIKeyTVSPLXASRMUZKR-UHFFFAOYSA-N
XLogP4.82
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980458
3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123854945
(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4a,6,8-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 137348563
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
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
(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136969763
benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 144606918
(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
4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 147559806
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 159406043

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 123791640) is 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2C(=Nc3n[nH]c(C4CC4)c3C2(C)c2ccccc2F)C1.
What is the InChIKey of 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is TVSPLXASRMUZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-21(2)10-15-17(16(27)11-21)22(3,13-6-4-5-7-14(13)23)18-19(12-8-9-12)25-26-20(18)24-15/h4-7,12,17H,8-11H2,1-3H3,(H,25,26).
What are the key properties of 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 365.45 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 123791640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).