methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate

C25H25N3O6S — CID 135571496

IUPACmethyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H25N3O6S/c1-13-10-18(19(29)11-14(13)2)21-20-22(27-26-21)24(30)28(17-8-9-35(32,33)12-17)23(20)15-4-6-16(7-5-15)25(31)34-3/h4-7,10-11,17,23,29H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyUNGXJAGZWHDTNK-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.92
Rot. Bonds4

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

methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate (PubChem CID 135571496) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
PubChem CID135571496
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Namemethyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H25N3O6S/c1-13-10-18(19(29)11-14(13)2)21-20-22(27-26-21)24(30)28(17-8-9-35(32,33)12-17)23(20)15-4-6-16(7-5-15)25(31)34-3/h4-7,10-11,17,23,29H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyUNGXJAGZWHDTNK-UHFFFAOYSA-N
XLogP2.92
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate with MolForge

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Related Compounds

5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571483
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-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-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571248
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
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
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
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-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571446
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
4-(3-butoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571277

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate (CID 135571496) is methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate is COC(=O)c1ccc(C2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The InChIKey is UNGXJAGZWHDTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-13-10-18(19(29)11-14(13)2)21-20-22(27-26-21)24(30)28(17-8-9-35(32,33)12-17)23(20)15-4-6-16(7-5-15)25(31)34-3/h4-7,10-11,17,23,29H,8-9,12H2,1-3H3,(H,26,27).
What are the key properties of methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate has a molecular weight of 495.56 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate is sourced from PubChem (CID 135571496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).