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

C20H23N3O — CID 2997918

IUPAC3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C20H23N3O/c1-11-5-7-13(8-6-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
InChIKeyGQFUYSHWMLTFPZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.23
Rot. Bonds1

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

3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 2997918) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID2997918
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C20H23N3O/c1-11-5-7-13(8-6-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
InChIKeyGQFUYSHWMLTFPZ-UHFFFAOYSA-N
XLogP4.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980453
3,7,7-trimethyl-4-phenyl-1,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 2763819
3,4,7,7-Tetramethyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one (3)
CID 136172781
(4S)-4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136237017
4-(4-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 3245314
4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 3453573
5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one
CID 880975
4-(4-(dimethylamino)phenyl)-3,7,7-trimethyl-6,7,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5(4H)-one
CID 5123704
3,7,7-trimethyl-4-phenyl-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5(4H)-one
CID 1474549
3,7,7-trimethyl-4-(2-thienyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 3735056
(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984462
4-[3-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136058993

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 2997918) is 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is GQFUYSHWMLTFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-11-5-7-13(8-6-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23).
What are the key properties of 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 321.42 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 2997918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).