4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C26H20ClN3O2S — CID 71950262

IUPAC4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CC(c2cccs2)CC2=C1C(c1ccc(Cl)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C26H20ClN3O2S/c27-17-10-8-15(9-11-17)22-23-19(13-16(14-20(23)31)21-7-4-12-33-21)28-25-24(22)26(32)30(29-25)18-5-2-1-3-6-18/h1-12,16,22,28-29H,13-14H2
InChIKeyWQBPDFPLEBVZCE-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.84
Rot. Bonds3

About 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 71950262) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID71950262
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC Name4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CC(c2cccs2)CC2=C1C(c1ccc(Cl)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C26H20ClN3O2S/c27-17-10-8-15(9-11-17)22-23-19(13-16(14-20(23)31)21-7-4-12-33-21)28-25-24(22)26(32)30(29-25)18-5-2-1-3-6-18/h1-12,16,22,28-29H,13-14H2
InChIKeyWQBPDFPLEBVZCE-UHFFFAOYSA-N
XLogP5.84
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 98168580
(4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 98276191
(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073846
4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950242
(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
4-(3-chlorophenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950244
4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 71950101
(6S,9S)-2-amino-9-(4-chlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913293
4-(4-methylsulfanylphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 3941671
7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10114142
4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950230

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 71950262) is 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is O=C1CC(c2cccs2)CC2=C1C(c1ccc(Cl)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2.
What is the InChIKey of 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is WQBPDFPLEBVZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c27-17-10-8-15(9-11-17)22-23-19(13-16(14-20(23)31)21-7-4-12-33-21)28-25-24(22)26(32)30(29-25)18-5-2-1-3-6-18/h1-12,16,22,28-29H,13-14H2.
What are the key properties of 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 473.99 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 71950262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).