(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C24H21Cl2N3O2 — CID 27878114

IUPAC(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Cl)c1Cl
InChIInChI=1S/C24H21Cl2N3O2/c1-24(2)11-16-19(17(30)12-24)18(14-9-6-10-15(25)21(14)26)20-22(27-16)28-29(23(20)31)13-7-4-3-5-8-13/h3-10,18,27-28H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyZTOUITBSUSLXAS-SFHVURJKSA-N
MW454.36 g/mol
LogP5.67
Rot. Bonds2

About (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878114) has the molecular formula C24H21Cl2N3O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878114
Molecular FormulaC24H21Cl2N3O2
Molecular Weight454.36 g/mol
Exact Mass453.10
IUPAC Name(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Cl)c1Cl
InChIInChI=1S/C24H21Cl2N3O2/c1-24(2)11-16-19(17(30)12-24)18(14-9-6-10-15(25)21(14)26)20-22(27-16)28-29(23(20)31)13-7-4-3-5-8-13/h3-10,18,27-28H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyZTOUITBSUSLXAS-SFHVURJKSA-N
XLogP5.67
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(2-chlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 40632245
2-[(4R)-7,7-dimethyl-3,5-dioxo-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoic acid
CID 27878074
7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
(4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1292484
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591
(4S)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119545
(4R)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119546
(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878134
(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548224
(4R)-7,7-dimethyl-2-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 41137811
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019
(4R)-7,7-dimethyl-2-phenyl-4-(4-phenylmethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548093

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 27878114) is (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Cl)c1Cl.
What is the InChIKey of (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is ZTOUITBSUSLXAS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2/c1-24(2)11-16-19(17(30)12-24)18(14-9-6-10-15(25)21(14)26)20-22(27-16)28-29(23(20)31)13-7-4-3-5-8-13/h3-10,18,27-28H,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 454.36 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dichlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).