5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole

C12H17F3N2O2S — CID 138056786

IUPAC5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C12H17F3N2O2S/c1-11(2,20(3,18)19)7-17-9(8-4-5-8)6-10(16-17)12(13,14)15/h6,8H,4-5,7H2,1-3H3
InChIKeyLTBBNLORFLEYTL-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.60
Rot. Bonds4

About 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole

5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole (PubChem CID 138056786) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole
PubChem CID138056786
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C12H17F3N2O2S/c1-11(2,20(3,18)19)7-17-9(8-4-5-8)6-10(16-17)12(13,14)15/h6,8H,4-5,7H2,1-3H3
InChIKeyLTBBNLORFLEYTL-UHFFFAOYSA-N
XLogP2.60
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole (CID 138056786) is 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole is CC(C)(Cn1nc(C(F)(F)F)cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is LTBBNLORFLEYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-11(2,20(3,18)19)7-17-9(8-4-5-8)6-10(16-17)12(13,14)15/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole?
5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 310.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 138056786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).