3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one

C25H22FN3O3S — CID 166916485

IUPAC3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one
SMILESCS(=O)(=O)N1CCC(Cc2ccccc2)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C25H22FN3O3S/c1-33(31,32)28-14-13-25(24(28)30,16-18-5-3-2-4-6-18)20-7-12-23-19(15-20)17-27-29(23)22-10-8-21(26)9-11-22/h2-12,15,17H,13-14,16H2,1H3
InChIKeyZZODICRBSRKAIR-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.84
Rot. Bonds5

About 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one

3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one (PubChem CID 166916485) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one
PubChem CID166916485
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one
SMILESCS(=O)(=O)N1CCC(Cc2ccccc2)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C25H22FN3O3S/c1-33(31,32)28-14-13-25(24(28)30,16-18-5-3-2-4-6-18)20-7-12-23-19(15-20)17-27-29(23)22-10-8-21(26)9-11-22/h2-12,15,17H,13-14,16H2,1H3
InChIKeyZZODICRBSRKAIR-UHFFFAOYSA-N
XLogP3.84
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one?
The IUPAC name of 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one (CID 166916485) is 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one?
The canonical SMILES for 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one is CS(=O)(=O)N1CCC(Cc2ccccc2)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1=O.
What is the InChIKey of 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one?
The InChIKey is ZZODICRBSRKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-33(31,32)28-14-13-25(24(28)30,16-18-5-3-2-4-6-18)20-7-12-23-19(15-20)17-27-29(23)22-10-8-21(26)9-11-22/h2-12,15,17H,13-14,16H2,1H3.
What are the key properties of 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one?
3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one has a molecular weight of 463.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[1-(4-fluorophenyl)indazol-5-yl]-1-methylsulfonylpyrrolidin-2-one is sourced from PubChem (CID 166916485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).