5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole

C12H12ClFN2O2S — CID 84590573

IUPAC5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole
SMILESCS(=O)(=O)CCn1nccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O2S/c1-19(17,18)7-6-16-12(4-5-15-16)9-2-3-11(14)10(13)8-9/h2-5,8H,6-7H2,1H3
InChIKeyYIGWEPVLWAAPRK-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.39
Rot. Bonds4

About 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole

5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole (PubChem CID 84590573) has the molecular formula C12H12ClFN2O2S and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole
PubChem CID84590573
Molecular FormulaC12H12ClFN2O2S
Molecular Weight302.76 g/mol
Exact Mass302.03
IUPAC Name5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole
SMILESCS(=O)(=O)CCn1nccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O2S/c1-19(17,18)7-6-16-12(4-5-15-16)9-2-3-11(14)10(13)8-9/h2-5,8H,6-7H2,1H3
InChIKeyYIGWEPVLWAAPRK-UHFFFAOYSA-N
XLogP2.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole (CID 84590573) is 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole is CS(=O)(=O)CCn1nccc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole?
The InChIKey is YIGWEPVLWAAPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S/c1-19(17,18)7-6-16-12(4-5-15-16)9-2-3-11(14)10(13)8-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole?
5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole has a molecular weight of 302.76 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole is sourced from PubChem (CID 84590573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).