5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one

C17H17N3O3S — CID 140929105

IUPAC5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(S(C)(=O)=O)cc1=O
InChIInChI=1S/C17H17N3O3S/c1-19-12-15(16(8-17(19)21)24(2,22)23)14-9-18-20(11-14)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyWOMZEKBTGAGKFI-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.70
Rot. Bonds4

About 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one

5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one (PubChem CID 140929105) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one.

Molecular Properties

Compound Name5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one
PubChem CID140929105
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(S(C)(=O)=O)cc1=O
InChIInChI=1S/C17H17N3O3S/c1-19-12-15(16(8-17(19)21)24(2,22)23)14-9-18-20(11-14)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyWOMZEKBTGAGKFI-UHFFFAOYSA-N
XLogP1.70
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one?
The IUPAC name of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one (CID 140929105) is 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one.
What is the SMILES notation for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one?
The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(S(C)(=O)=O)cc1=O.
What is the InChIKey of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one?
The InChIKey is WOMZEKBTGAGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-19-12-15(16(8-17(19)21)24(2,22)23)14-9-18-20(11-14)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one?
5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one has a molecular weight of 343.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one is sourced from PubChem (CID 140929105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).