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

C23H23N3O5S — CID 135571442

IUPAC5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(C2CCS(=O)(=O)C2)C3=O)c1
InChIInChI=1S/C23H23N3O5S/c1-12-8-13(2)22(28)17(9-12)19-18-20(25-24-19)23(29)26(15-6-7-32(30,31)11-15)21(18)14-4-3-5-16(27)10-14/h3-5,8-10,15,21,27-28H,6-7,11H2,1-2H3,(H,24,25)
InChIKeyKLIYFHUAZXQUMB-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.84
Rot. Bonds3

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

5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571442) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135571442
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(C2CCS(=O)(=O)C2)C3=O)c1
InChIInChI=1S/C23H23N3O5S/c1-12-8-13(2)22(28)17(9-12)19-18-20(25-24-19)23(29)26(15-6-7-32(30,31)11-15)21(18)14-4-3-5-16(27)10-14/h3-5,8-10,15,21,27-28H,6-7,11H2,1-2H3,(H,24,25)
InChIKeyKLIYFHUAZXQUMB-UHFFFAOYSA-N
XLogP2.84
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
(4S)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2029480
3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4886874
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4888844
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571493
(4R)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2027079
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
4-(3-butoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571277
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-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571248

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 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) is 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(C2CCS(=O)(=O)C2)C3=O)c1.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KLIYFHUAZXQUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-12-8-13(2)22(28)17(9-12)19-18-20(25-24-19)23(29)26(15-6-7-32(30,31)11-15)21(18)14-4-3-5-16(27)10-14/h3-5,8-10,15,21,27-28H,6-7,11H2,1-2H3,(H,24,25).
What are the key properties of 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 453.52 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).