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

C26H23N3O2S — CID 4896110

IUPAC3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C26H23N3O2S/c1-32-19-13-11-18(12-14-19)25-22-23(20-9-5-6-10-21(20)30)27-28-24(22)26(31)29(25)16-15-17-7-3-2-4-8-17/h2-14,25,30H,15-16H2,1H3,(H,27,28)
InChIKeyCDITWNYKUCODQM-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.29
Rot. Bonds6

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

3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4896110) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4896110
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C26H23N3O2S/c1-32-19-13-11-18(12-14-19)25-22-23(20-9-5-6-10-21(20)30)27-28-24(22)26(31)29(25)16-15-17-7-3-2-4-8-17/h2-14,25,30H,15-16H2,1H3,(H,27,28)
InChIKeyCDITWNYKUCODQM-UHFFFAOYSA-N
XLogP5.29
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855312
(4R)-4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767400
4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546688
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859507
(4S)-4-(4-ethylphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767437
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4888683
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135656989
(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784006
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546689
4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 666953
(4R)-4-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903009

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4896110) is 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CDITWNYKUCODQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-32-19-13-11-18(12-14-19)25-22-23(20-9-5-6-10-21(20)30)27-28-24(22)26(31)29(25)16-15-17-7-3-2-4-8-17/h2-14,25,30H,15-16H2,1H3,(H,27,28).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 441.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4896110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).