5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H23N3OS — CID 43856413

IUPAC5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3OS/c1-17-8-10-19(11-9-17)23-22-24(28-27-23)26(30)29(16-18-6-4-3-5-7-18)25(22)20-12-14-21(31-2)15-13-20/h3-15,25H,16H2,1-2H3,(H,27,28)
InChIKeyYRDPUNTYGYXOIY-UHFFFAOYSA-N
MW425.56 g/mol
LogP5.85
Rot. Bonds5

About 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856413) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856413
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3OS/c1-17-8-10-19(11-9-17)23-22-24(28-27-23)26(30)29(16-18-6-4-3-5-7-18)25(22)20-12-14-21(31-2)15-13-20/h3-15,25H,16H2,1-2H3,(H,27,28)
InChIKeyYRDPUNTYGYXOIY-UHFFFAOYSA-N
XLogP5.85
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856413) is 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CSc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is YRDPUNTYGYXOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS/c1-17-8-10-19(11-9-17)23-22-24(28-27-23)26(30)29(16-18-6-4-3-5-7-18)25(22)20-12-14-21(31-2)15-13-20/h3-15,25H,16H2,1-2H3,(H,27,28).
What are the key properties of 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 425.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).