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

C25H20FN3OS — CID 43855325

IUPAC5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN3OS/c1-31-20-13-9-18(10-14-20)24-21-22(17-5-3-2-4-6-17)27-28-23(21)25(30)29(24)15-16-7-11-19(26)12-8-16/h2-14,24H,15H2,1H3,(H,27,28)
InChIKeyJRTMFKDVDSZATI-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.68
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855325) has the molecular formula C25H20FN3OS and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855325
Molecular FormulaC25H20FN3OS
Molecular Weight429.52 g/mol
Exact Mass429.13
IUPAC Name5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN3OS/c1-31-20-13-9-18(10-14-20)24-21-22(17-5-3-2-4-6-17)27-28-23(21)25(30)29(24)15-16-7-11-19(26)12-8-16/h2-14,24H,15H2,1H3,(H,27,28)
InChIKeyJRTMFKDVDSZATI-UHFFFAOYSA-N
XLogP5.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855325) is 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CSc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JRTMFKDVDSZATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3OS/c1-31-20-13-9-18(10-14-20)24-21-22(17-5-3-2-4-6-17)27-28-23(21)25(30)29(24)15-16-7-11-19(26)12-8-16/h2-14,24H,15H2,1H3,(H,27,28).
What are the key properties of 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 429.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).