5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one

C21H24N4O3S — CID 135355130

IUPAC5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CCC(S(C)(=O)=O)C2)cc1=O
InChIInChI=1S/C21H24N4O3S/c1-23-15-19(17-11-22-25(13-17)12-16-6-4-3-5-7-16)20(10-21(23)26)24-9-8-18(14-24)29(2,27)28/h3-7,10-11,13,15,18H,8-9,12,14H2,1-2H3
InChIKeyVWKJNTRBWUSUSR-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.92
Rot. Bonds5

About 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one

5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one (PubChem CID 135355130) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one.

Molecular Properties

Compound Name5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one
PubChem CID135355130
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CCC(S(C)(=O)=O)C2)cc1=O
InChIInChI=1S/C21H24N4O3S/c1-23-15-19(17-11-22-25(13-17)12-16-6-4-3-5-7-16)20(10-21(23)26)24-9-8-18(14-24)29(2,27)28/h3-7,10-11,13,15,18H,8-9,12,14H2,1-2H3
InChIKeyVWKJNTRBWUSUSR-UHFFFAOYSA-N
XLogP1.92
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one?
The IUPAC name of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one (CID 135355130) is 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one.
What is the SMILES notation for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one?
The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CCC(S(C)(=O)=O)C2)cc1=O.
What is the InChIKey of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one?
The InChIKey is VWKJNTRBWUSUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-23-15-19(17-11-22-25(13-17)12-16-6-4-3-5-7-16)20(10-21(23)26)24-9-8-18(14-24)29(2,27)28/h3-7,10-11,13,15,18H,8-9,12,14H2,1-2H3.
What are the key properties of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one?
5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one has a molecular weight of 412.52 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)pyridin-2-one is sourced from PubChem (CID 135355130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).