4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H23N3OS — CID 43855312

IUPAC4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C26H23N3OS/c1-31-21-14-12-20(13-15-21)25-22-23(19-10-6-3-7-11-19)27-28-24(22)26(30)29(25)17-16-18-8-4-2-5-9-18/h2-15,25H,16-17H2,1H3,(H,27,28)
InChIKeyFFGQMPFCIZXPMV-UHFFFAOYSA-N
MW425.56 g/mol
LogP5.59
Rot. Bonds6

About 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855312) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855312
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C26H23N3OS/c1-31-21-14-12-20(13-15-21)25-22-23(19-10-6-3-7-11-19)27-28-24(22)26(30)29(25)17-16-18-8-4-2-5-9-18/h2-15,25H,16-17H2,1H3,(H,27,28)
InChIKeyFFGQMPFCIZXPMV-UHFFFAOYSA-N
XLogP5.59
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131
3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4896110
5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856413
5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855325
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856409
3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856401
4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855974
3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857350
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856739
4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855367
4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855866

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855312) is 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FFGQMPFCIZXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS/c1-31-21-14-12-20(13-15-21)25-22-23(19-10-6-3-7-11-19)27-28-24(22)26(30)29(25)17-16-18-8-4-2-5-9-18/h2-15,25H,16-17H2,1H3,(H,27,28).
What are the key properties of 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 425.56 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).