1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole

C13H15FN2O2S2 — CID 71929678

IUPAC1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole
SMILESCS(=O)(=O)CCSCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN2O2S2/c1-20(17,18)9-8-19-10-12-6-7-16(15-12)13-4-2-11(14)3-5-13/h2-7H,8-10H2,1H3
InChIKeyAESJVPIAGPPQDA-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.29
Rot. Bonds6

About 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole

1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole (PubChem CID 71929678) has the molecular formula C13H15FN2O2S2 and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole
PubChem CID71929678
Molecular FormulaC13H15FN2O2S2
Molecular Weight314.41 g/mol
Exact Mass314.06
IUPAC Name1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole
SMILESCS(=O)(=O)CCSCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN2O2S2/c1-20(17,18)9-8-19-10-12-6-7-16(15-12)13-4-2-11(14)3-5-13/h2-7H,8-10H2,1H3
InChIKeyAESJVPIAGPPQDA-UHFFFAOYSA-N
XLogP2.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole (CID 71929678) is 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole is CS(=O)(=O)CCSCc1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole?
The InChIKey is AESJVPIAGPPQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S2/c1-20(17,18)9-8-19-10-12-6-7-16(15-12)13-4-2-11(14)3-5-13/h2-7H,8-10H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole?
1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole has a molecular weight of 314.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-methylsulfonylethylsulfanylmethyl)pyrazole is sourced from PubChem (CID 71929678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).