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

C27H23N3O3S — CID 43856405

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H23N3O3S/c1-16-3-6-18(7-4-16)24-23-25(29-28-24)27(31)30(26(23)19-8-10-20(34-2)11-9-19)14-17-5-12-21-22(13-17)33-15-32-21/h3-13,26H,14-15H2,1-2H3,(H,28,29)
InChIKeyUZPUFNZTNXYYTF-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.58
Rot. Bonds5

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

5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856405) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856405
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H23N3O3S/c1-16-3-6-18(7-4-16)24-23-25(29-28-24)27(31)30(26(23)19-8-10-20(34-2)11-9-19)14-17-5-12-21-22(13-17)33-15-32-21/h3-13,26H,14-15H2,1-2H3,(H,28,29)
InChIKeyUZPUFNZTNXYYTF-UHFFFAOYSA-N
XLogP5.58
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856413
3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856401
5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855325
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858233
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857542
(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135948659
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857464
5-benzyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856230
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856409
4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856778
5-(1,3-benzodioxol-5-ylmethyl)-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855874
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859286

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856405) is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-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)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is UZPUFNZTNXYYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-16-3-6-18(7-4-16)24-23-25(29-28-24)27(31)30(26(23)19-8-10-20(34-2)11-9-19)14-17-5-12-21-22(13-17)33-15-32-21/h3-13,26H,14-15H2,1-2H3,(H,28,29).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 469.57 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).