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

C60H66F3N9O3 — CID 164948822

IUPAC3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2.Cc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)c1.Cc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C)c21
InChIInChI=1S/C20H20F3N3O.2C20H23N3O/c1-10-15-16(11-4-6-12(7-5-11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27;1-11-6-5-7-13(8-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17;1-11-7-5-6-8-13(11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26);2*5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t;;17-/m..1/s1
InChIKeyAGBTVUQMRNELDK-GZXFRAFZSA-N
MW1018.24 g/mol
LogP13.39
Rot. Bonds3

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

3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 164948822) has the molecular formula C60H66F3N9O3 and a molecular weight of 1018.24 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID164948822
Molecular FormulaC60H66F3N9O3
Molecular Weight1018.24 g/mol
Exact Mass1017.52
IUPAC Name3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2.Cc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)c1.Cc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C)c21
InChIInChI=1S/C20H20F3N3O.2C20H23N3O/c1-10-15-16(11-4-6-12(7-5-11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27;1-11-6-5-7-13(8-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17;1-11-7-5-6-8-13(11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26);2*5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t;;17-/m..1/s1
InChIKeyAGBTVUQMRNELDK-GZXFRAFZSA-N
XLogP13.39
TPSA173.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.24
LogP ≤ 513.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 165057254
(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
CID 1478031
3-methyl-4-phenylspiro[4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-5-one
CID 136932277
3,3,6,6-tetramethyl-9-[3-(trifluoromethyl)phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 1147848
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750804
4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 144606912
9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930883
(5S)-5-(4-fluorophenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761941

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 164948822) is 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2.Cc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)c1.Cc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C)c21.
What is the InChIKey of 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is AGBTVUQMRNELDK-GZXFRAFZSA-N. The full InChI is InChI=1S/C20H20F3N3O.2C20H23N3O/c1-10-15-16(11-4-6-12(7-5-11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27;1-11-6-5-7-13(8-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17;1-11-7-5-6-8-13(11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26);2*5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t;;17-/m..1/s1.
What are the key properties of 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 1018.24 g/mol, XLogP of 13.39, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 164948822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).