(8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione

C20H14ClN3O2S — CID 41063252

IUPAC(8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
SMILESO=C1C[C@H](c2cccs2)Cc2c1cnc1[nH]n(-c3ccc(Cl)cc3)c(=O)c21
InChIInChI=1S/C20H14ClN3O2S/c21-12-3-5-13(6-4-12)24-20(26)18-14-8-11(17-2-1-7-27-17)9-16(25)15(14)10-22-19(18)23-24/h1-7,10-11H,8-9H2,(H,22,23)/t11-/m1/s1
InChIKeyDGURBZBVUSCERV-LLVKDONJSA-N
MW395.87 g/mol
LogP4.34
Rot. Bonds2

About (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione

(8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione (PubChem CID 41063252) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione.

Molecular Properties

Compound Name(8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
PubChem CID41063252
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name(8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
SMILESO=C1C[C@H](c2cccs2)Cc2c1cnc1[nH]n(-c3ccc(Cl)cc3)c(=O)c21
InChIInChI=1S/C20H14ClN3O2S/c21-12-3-5-13(6-4-12)24-20(26)18-14-8-11(17-2-1-7-27-17)9-16(25)15(14)10-22-19(18)23-24/h1-7,10-11H,8-9H2,(H,22,23)/t11-/m1/s1
InChIKeyDGURBZBVUSCERV-LLVKDONJSA-N
XLogP4.34
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 7339747
(8R)-8-(4-methylphenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 7647629
(8R)-8-(2-methylphenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41178199
(8S)-8-methyl-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41178197
1-(4-chlorophenyl)-3-[(7R)-5-oxo-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-2-yl]urea
CID 7731993
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
(8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 135896273
4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one
CID 21270420
(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073846
(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
2-[(4-methylquinazolin-2-yl)amino]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 16584542
N-(5-oxo-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-2-yl)hexanamide
CID 3815508

Frequently Asked Questions

What is the IUPAC name of (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The IUPAC name of (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione (CID 41063252) is (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione.
What is the SMILES notation for (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The canonical SMILES for (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione is O=C1C[C@H](c2cccs2)Cc2c1cnc1[nH]n(-c3ccc(Cl)cc3)c(=O)c21.
What is the InChIKey of (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The InChIKey is DGURBZBVUSCERV-LLVKDONJSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c21-12-3-5-13(6-4-12)24-20(26)18-14-8-11(17-2-1-7-27-17)9-16(25)15(14)10-22-19(18)23-24/h1-7,10-11H,8-9H2,(H,22,23)/t11-/m1/s1.
What are the key properties of (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
(8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione has a molecular weight of 395.87 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione is sourced from PubChem (CID 41063252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).