1-(3-methylsulfonylpropyl)-4-phenylpyrazole

C13H16N2O2S — CID 23594763

IUPAC1-(3-methylsulfonylpropyl)-4-phenylpyrazole
SMILESCS(=O)(=O)CCCn1cc(-c2ccccc2)cn1
InChIInChI=1S/C13H16N2O2S/c1-18(16,17)9-5-8-15-11-13(10-14-15)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyVUEQHMWKNRSMBA-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.98
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)-4-phenylpyrazole

1-(3-methylsulfonylpropyl)-4-phenylpyrazole (PubChem CID 23594763) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-4-phenylpyrazole.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-4-phenylpyrazole
PubChem CID23594763
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-(3-methylsulfonylpropyl)-4-phenylpyrazole
SMILESCS(=O)(=O)CCCn1cc(-c2ccccc2)cn1
InChIInChI=1S/C13H16N2O2S/c1-18(16,17)9-5-8-15-11-13(10-14-15)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyVUEQHMWKNRSMBA-UHFFFAOYSA-N
XLogP1.98
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-4-phenylpyrazole?
The IUPAC name of 1-(3-methylsulfonylpropyl)-4-phenylpyrazole (CID 23594763) is 1-(3-methylsulfonylpropyl)-4-phenylpyrazole.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-4-phenylpyrazole?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-4-phenylpyrazole is CS(=O)(=O)CCCn1cc(-c2ccccc2)cn1.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-4-phenylpyrazole?
The InChIKey is VUEQHMWKNRSMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-18(16,17)9-5-8-15-11-13(10-14-15)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3.
What are the key properties of 1-(3-methylsulfonylpropyl)-4-phenylpyrazole?
1-(3-methylsulfonylpropyl)-4-phenylpyrazole has a molecular weight of 264.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-4-phenylpyrazole is sourced from PubChem (CID 23594763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).