3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H26ClN3O6S — CID 135571394

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C25H26ClN3O6S/c1-3-34-19-8-5-14(11-20(19)35-4-2)24-21-22(17-12-15(26)6-7-18(17)30)27-28-23(21)25(31)29(24)16-9-10-36(32,33)13-16/h5-8,11-12,16,24,30H,3-4,9-10,13H2,1-2H3,(H,27,28)
InChIKeyXWTXFDDQMPYVMD-UHFFFAOYSA-N
MW532.02 g/mol
LogP3.97
Rot. Bonds7

About 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571394) has the molecular formula C25H26ClN3O6S and a molecular weight of 532.02 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135571394
Molecular FormulaC25H26ClN3O6S
Molecular Weight532.02 g/mol
Exact Mass531.12
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C25H26ClN3O6S/c1-3-34-19-8-5-14(11-20(19)35-4-2)24-21-22(17-12-15(26)6-7-18(17)30)27-28-23(21)25(31)29(24)16-9-10-36(32,33)13-16/h5-8,11-12,16,24,30H,3-4,9-10,13H2,1-2H3,(H,27,28)
InChIKeyXWTXFDDQMPYVMD-UHFFFAOYSA-N
XLogP3.97
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571407
5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571340
5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571341
5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571508
4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571490
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669506
3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571355
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670067
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669660
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669508
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669635
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669661

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571394) is 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1OCC.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XWTXFDDQMPYVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S/c1-3-34-19-8-5-14(11-20(19)35-4-2)24-21-22(17-12-15(26)6-7-18(17)30)27-28-23(21)25(31)29(24)16-9-10-36(32,33)13-16/h5-8,11-12,16,24,30H,3-4,9-10,13H2,1-2H3,(H,27,28).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 532.02 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).