1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole

C13H16N2O2S — CID 84599875

IUPAC1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
SMILESCc1cccc(S(=O)(=O)CCCn2cccn2)c1
InChIInChI=1S/C13H16N2O2S/c1-12-5-2-6-13(11-12)18(16,17)10-4-9-15-8-3-7-14-15/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyBKJRCHSRTFWIOP-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.06
Rot. Bonds5

About 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole

1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole (PubChem CID 84599875) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole.

Molecular Properties

Compound Name1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
PubChem CID84599875
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
SMILESCc1cccc(S(=O)(=O)CCCn2cccn2)c1
InChIInChI=1S/C13H16N2O2S/c1-12-5-2-6-13(11-12)18(16,17)10-4-9-15-8-3-7-14-15/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyBKJRCHSRTFWIOP-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole?
The IUPAC name of 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole (CID 84599875) is 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole.
What is the SMILES notation for 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole?
The canonical SMILES for 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole is Cc1cccc(S(=O)(=O)CCCn2cccn2)c1.
What is the InChIKey of 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole?
The InChIKey is BKJRCHSRTFWIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-12-5-2-6-13(11-12)18(16,17)10-4-9-15-8-3-7-14-15/h2-3,5-8,11H,4,9-10H2,1H3.
What are the key properties of 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole?
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole has a molecular weight of 264.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole is sourced from PubChem (CID 84599875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).