5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H27N3O5S — CID 135571446

IUPAC5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C25H27N3O5S/c1-4-33-18-7-5-6-16(12-18)23-20-21(19-11-14(2)10-15(3)24(19)29)26-27-22(20)25(30)28(23)17-8-9-34(31,32)13-17/h5-7,10-12,17,23,29H,4,8-9,13H2,1-3H3,(H,26,27)
InChIKeyCGSPOAGQIYOUQU-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.53
Rot. Bonds5

About 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571446) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135571446
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C25H27N3O5S/c1-4-33-18-7-5-6-16(12-18)23-20-21(19-11-14(2)10-15(3)24(19)29)26-27-22(20)25(30)28(23)17-8-9-34(31,32)13-17/h5-7,10-12,17,23,29H,4,8-9,13H2,1-3H3,(H,26,27)
InChIKeyCGSPOAGQIYOUQU-UHFFFAOYSA-N
XLogP3.53
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571442
2-[4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
CID 135571459
4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571416
4-(3-butoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571277
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4970102
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586067
4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586458
5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586314
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-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571340
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
3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586069

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571446) is 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CGSPOAGQIYOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-4-33-18-7-5-6-16(12-18)23-20-21(19-11-14(2)10-15(3)24(19)29)26-27-22(20)25(30)28(23)17-8-9-34(31,32)13-17/h5-7,10-12,17,23,29H,4,8-9,13H2,1-3H3,(H,26,27).
What are the key properties of 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 481.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).