(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C24H22BrN3O — CID 136750804

IUPAC(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(-c3ccccc3)c1[C@H]2c1cccc(Br)c1
InChIInChI=1S/C24H22BrN3O/c1-24(2)12-17-20(18(29)13-24)19(15-9-6-10-16(25)11-15)21-22(27-28-23(21)26-17)14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3,(H2,26,27,28)/t19-/m0/s1
InChIKeyXKEPVSNMDWHMTM-IBGZPJMESA-N
MW448.36 g/mol
LogP6.04
Rot. Bonds2

About (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 136750804) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID136750804
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(-c3ccccc3)c1[C@H]2c1cccc(Br)c1
InChIInChI=1S/C24H22BrN3O/c1-24(2)12-17-20(18(29)13-24)19(15-9-6-10-16(25)11-15)21-22(27-28-23(21)26-17)14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3,(H2,26,27,28)/t19-/m0/s1
InChIKeyXKEPVSNMDWHMTM-IBGZPJMESA-N
XLogP6.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750801
(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136864981
(4R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136829561
(4S)-4-(3-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548447
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833491
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
(4S)-7,7-dimethyl-3-(4-methylphenyl)-4-(4-nitrophenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136878482
(4R)-7,7-dimethyl-3-(4-methylphenyl)-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136833710
11-(3-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one
CID 177498923
4-(4-methylphenyl)-3-phenyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135833495
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 136750804) is (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(-c3ccccc3)c1[C@H]2c1cccc(Br)c1.
What is the InChIKey of (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is XKEPVSNMDWHMTM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22BrN3O/c1-24(2)12-17-20(18(29)13-24)19(15-9-6-10-16(25)11-15)21-22(27-28-23(21)26-17)14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3,(H2,26,27,28)/t19-/m0/s1.
What are the key properties of (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 448.36 g/mol, XLogP of 6.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136750804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).