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

C24H25N3OS — CID 43855317

IUPAC5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C24H25N3OS/c1-29-19-14-12-17(13-15-19)23-20-21(16-8-4-2-5-9-16)25-26-22(20)24(28)27(23)18-10-6-3-7-11-18/h2,4-5,8-9,12-15,18,23H,3,6-7,10-11H2,1H3,(H,25,26)
InChIKeyWWCXSMZHKJVFPR-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.68
Rot. Bonds4

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

5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855317) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855317
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C24H25N3OS/c1-29-19-14-12-17(13-15-19)23-20-21(16-8-4-2-5-9-16)25-26-22(20)24(28)27(23)18-10-6-3-7-11-18/h2,4-5,8-9,12-15,18,23H,3,6-7,10-11H2,1H3,(H,25,26)
InChIKeyWWCXSMZHKJVFPR-UHFFFAOYSA-N
XLogP5.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855317) is 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WWCXSMZHKJVFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-29-19-14-12-17(13-15-19)23-20-21(16-8-4-2-5-9-16)25-26-22(20)24(28)27(23)18-10-6-3-7-11-18/h2,4-5,8-9,12-15,18,23H,3,6-7,10-11H2,1H3,(H,25,26).
What are the key properties of 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 403.55 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).