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

C20H23N3O — CID 123669458

IUPAC3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(C)(c1ccccc1)C1C(=O)CC(C)(C)CC1=N2
InChIInChI=1S/C20H23N3O/c1-12-16-18(23-22-12)21-14-10-19(2,3)11-15(24)17(14)20(16,4)13-8-6-5-7-9-13/h5-9,17H,10-11H2,1-4H3,(H,22,23)
InChIKeyZDXJYVGIRLZJBC-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.12
Rot. Bonds1

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

3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 123669458) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID123669458
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(C)(c1ccccc1)C1C(=O)CC(C)(C)CC1=N2
InChIInChI=1S/C20H23N3O/c1-12-16-18(23-22-12)21-14-10-19(2,3)11-15(24)17(14)20(16,4)13-8-6-5-7-9-13/h5-9,17H,10-11H2,1-4H3,(H,22,23)
InChIKeyZDXJYVGIRLZJBC-UHFFFAOYSA-N
XLogP4.12
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,7,7-tetramethyl-4-(trifluoromethyl)-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123854945
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
(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
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157118494
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
CID 70432707
CID 70432707
4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 159739816
sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride
CID 173406675
(10S)-7,7-dimethyl-10-(4-methylphenyl)-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7064451
3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 157464507

Frequently Asked Questions

What is the IUPAC name of 3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 123669458) is 3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1C(C)(c1ccccc1)C1C(=O)CC(C)(C)CC1=N2.
What is the InChIKey of 3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is ZDXJYVGIRLZJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-12-16-18(23-22-12)21-14-10-19(2,3)11-15(24)17(14)20(16,4)13-8-6-5-7-9-13/h5-9,17H,10-11H2,1-4H3,(H,22,23).
What are the key properties of 3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
3,4,7,7-tetramethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 321.42 g/mol, XLogP of 4.12, 1 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-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 123669458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).