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

C25H26N4O6S — CID 135571459

IUPAC2-[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
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(OCC(N)=O)cc2)N(C2CCS(=O)(=O)C2)C3=O)c1
InChIInChI=1S/C25H26N4O6S/c1-13-9-14(2)24(31)18(10-13)21-20-22(28-27-21)25(32)29(16-7-8-36(33,34)12-16)23(20)15-3-5-17(6-4-15)35-11-19(26)30/h3-6,9-10,16,23,31H,7-8,11-12H2,1-2H3,(H2,26,30)(H,27,28)
InChIKeyGORFLKJZECTFCF-UHFFFAOYSA-N
MW510.57 g/mol
LogP2.00
Rot. Bonds6

About 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

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 (PubChem CID 135571459) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135571459
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name2-[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
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(OCC(N)=O)cc2)N(C2CCS(=O)(=O)C2)C3=O)c1
InChIInChI=1S/C25H26N4O6S/c1-13-9-14(2)24(31)18(10-13)21-20-22(28-27-21)25(32)29(16-7-8-36(33,34)12-16)23(20)15-3-5-17(6-4-15)35-11-19(26)30/h3-6,9-10,16,23,31H,7-8,11-12H2,1-2H3,(H2,26,30)(H,27,28)
InChIKeyGORFLKJZECTFCF-UHFFFAOYSA-N
XLogP2.00
TPSA155.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571442
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
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
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
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
4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571248
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(OCC(N)=O)cc2)N(C2CCS(=O)(=O)C2)C3=O)c1.
What is the InChIKey of 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?
The InChIKey is GORFLKJZECTFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-13-9-14(2)24(31)18(10-13)21-20-22(28-27-21)25(32)29(16-7-8-36(33,34)12-16)23(20)15-3-5-17(6-4-15)35-11-19(26)30/h3-6,9-10,16,23,31H,7-8,11-12H2,1-2H3,(H2,26,30)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 510.57 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135571459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).