1-benzylsulfonyl-3,5-dimethylpyrazole

C12H14N2O2S — CID 658313

IUPAC1-benzylsulfonyl-3,5-dimethylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C12H14N2O2S/c1-10-8-11(2)14(13-10)17(15,16)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyVCWLUFSEFFJCSJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.88
Rot. Bonds3

About 1-benzylsulfonyl-3,5-dimethylpyrazole

1-benzylsulfonyl-3,5-dimethylpyrazole (PubChem CID 658313) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-benzylsulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-benzylsulfonyl-3,5-dimethylpyrazole
PubChem CID658313
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-benzylsulfonyl-3,5-dimethylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C12H14N2O2S/c1-10-8-11(2)14(13-10)17(15,16)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyVCWLUFSEFFJCSJ-UHFFFAOYSA-N
XLogP1.88
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 1-benzylsulfonyl-3,5-dimethylpyrazole (CID 658313) is 1-benzylsulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-benzylsulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-benzylsulfonyl-3,5-dimethylpyrazole is Cc1cc(C)n(S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 1-benzylsulfonyl-3,5-dimethylpyrazole?
The InChIKey is VCWLUFSEFFJCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-10-8-11(2)14(13-10)17(15,16)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-3,5-dimethylpyrazole?
1-benzylsulfonyl-3,5-dimethylpyrazole has a molecular weight of 250.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 658313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).