4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole

C11H19ClN2O2S — CID 55108891

IUPAC4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
SMILESCCC(Cl)c1c(C)nn(CCS(C)(=O)=O)c1C
InChIInChI=1S/C11H19ClN2O2S/c1-5-10(12)11-8(2)13-14(9(11)3)6-7-17(4,15)16/h10H,5-7H2,1-4H3
InChIKeyKFOCFFUBDUCYGB-UHFFFAOYSA-N
MW278.81 g/mol
LogP2.23
Rot. Bonds5

About 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole

4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole (PubChem CID 55108891) has the molecular formula C11H19ClN2O2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
PubChem CID55108891
Molecular FormulaC11H19ClN2O2S
Molecular Weight278.81 g/mol
Exact Mass278.09
IUPAC Name4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
SMILESCCC(Cl)c1c(C)nn(CCS(C)(=O)=O)c1C
InChIInChI=1S/C11H19ClN2O2S/c1-5-10(12)11-8(2)13-14(9(11)3)6-7-17(4,15)16/h10H,5-7H2,1-4H3
InChIKeyKFOCFFUBDUCYGB-UHFFFAOYSA-N
XLogP2.23
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole?
The IUPAC name of 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole (CID 55108891) is 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole?
The canonical SMILES for 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole is CCC(Cl)c1c(C)nn(CCS(C)(=O)=O)c1C.
What is the InChIKey of 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole?
The InChIKey is KFOCFFUBDUCYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2S/c1-5-10(12)11-8(2)13-14(9(11)3)6-7-17(4,15)16/h10H,5-7H2,1-4H3.
What are the key properties of 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole?
4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole has a molecular weight of 278.81 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole is sourced from PubChem (CID 55108891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).