1-(2-methylsulfonylethyl)-3-phenylpyrazole

C12H14N2O2S — CID 66015946

IUPAC1-(2-methylsulfonylethyl)-3-phenylpyrazole
SMILESCS(=O)(=O)CCn1ccc(-c2ccccc2)n1
InChIInChI=1S/C12H14N2O2S/c1-17(15,16)10-9-14-8-7-12(13-14)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
InChIKeyXTTGRAZCQRACPO-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.59
Rot. Bonds4

About 1-(2-methylsulfonylethyl)-3-phenylpyrazole

1-(2-methylsulfonylethyl)-3-phenylpyrazole (PubChem CID 66015946) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-3-phenylpyrazole.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-3-phenylpyrazole
PubChem CID66015946
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-(2-methylsulfonylethyl)-3-phenylpyrazole
SMILESCS(=O)(=O)CCn1ccc(-c2ccccc2)n1
InChIInChI=1S/C12H14N2O2S/c1-17(15,16)10-9-14-8-7-12(13-14)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
InChIKeyXTTGRAZCQRACPO-UHFFFAOYSA-N
XLogP1.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-3-phenylpyrazole?
The IUPAC name of 1-(2-methylsulfonylethyl)-3-phenylpyrazole (CID 66015946) is 1-(2-methylsulfonylethyl)-3-phenylpyrazole.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-3-phenylpyrazole?
The canonical SMILES for 1-(2-methylsulfonylethyl)-3-phenylpyrazole is CS(=O)(=O)CCn1ccc(-c2ccccc2)n1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-3-phenylpyrazole?
The InChIKey is XTTGRAZCQRACPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-17(15,16)10-9-14-8-7-12(13-14)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3.
What are the key properties of 1-(2-methylsulfonylethyl)-3-phenylpyrazole?
1-(2-methylsulfonylethyl)-3-phenylpyrazole has a molecular weight of 250.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-3-phenylpyrazole is sourced from PubChem (CID 66015946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).