(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

C24H21BrFN3O — CID 135914091

IUPAC(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C24H21BrFN3O/c1-13-6-9-16(10-7-13)29-24-21(14(2)28-29)22(15-8-11-18(26)17(25)12-15)23-19(27-24)4-3-5-20(23)30/h6-12,22,27H,3-5H2,1-2H3/t22-/m0/s1
InChIKeyBGAOENQCYHNCGA-QFIPXVFZSA-N
MW466.35 g/mol
LogP5.96
Rot. Bonds2

About (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (PubChem CID 135914091) has the molecular formula C24H21BrFN3O and a molecular weight of 466.35 g/mol. Its IUPAC name is (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
PubChem CID135914091
Molecular FormulaC24H21BrFN3O
Molecular Weight466.35 g/mol
Exact Mass465.09
IUPAC Name(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C24H21BrFN3O/c1-13-6-9-16(10-7-13)29-24-21(14(2)28-29)22(15-8-11-18(26)17(25)12-15)23-19(27-24)4-3-5-20(23)30/h6-12,22,27H,3-5H2,1-2H3/t22-/m0/s1
InChIKeyBGAOENQCYHNCGA-QFIPXVFZSA-N
XLogP5.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135913352
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135646100
(4S)-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135594490
(4S)-1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135931326
(4S)-3-methyl-1-phenyl-4-pyridin-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135906159
4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
CID 135557500
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135910594
4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 3294446
4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135573103
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
(4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135884864

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (CID 135914091) is (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The InChIKey is BGAOENQCYHNCGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21BrFN3O/c1-13-6-9-16(10-7-13)29-24-21(14(2)28-29)22(15-8-11-18(26)17(25)12-15)23-19(27-24)4-3-5-20(23)30/h6-12,22,27H,3-5H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one has a molecular weight of 466.35 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135914091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).