5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine

C18H30F3N3O2S — CID 168907017

IUPAC5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine
SMILESCCS(=O)(=O)C[C@@H]1CCNC1.Cn1nc(C(F)(F)F)cc1C1CCCCC1
InChIInChI=1S/C11H15F3N2.C7H15NO2S/c1-16-9(8-5-3-2-4-6-8)7-10(15-16)11(12,13)14;1-2-11(9,10)6-7-3-4-8-5-7/h7-8H,2-6H2,1H3;7-8H,2-6H2,1H3/t;7-/m.1/s1
InChIKeyCMIHUKNEPGIVMS-HMZWWLAASA-N
MW409.52 g/mol
LogP3.52
Rot. Bonds4

About 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine

5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine (PubChem CID 168907017) has the molecular formula C18H30F3N3O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine.

Molecular Properties

Compound Name5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine
PubChem CID168907017
Molecular FormulaC18H30F3N3O2S
Molecular Weight409.52 g/mol
Exact Mass409.20
IUPAC Name5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine
SMILESCCS(=O)(=O)C[C@@H]1CCNC1.Cn1nc(C(F)(F)F)cc1C1CCCCC1
InChIInChI=1S/C11H15F3N2.C7H15NO2S/c1-16-9(8-5-3-2-4-6-8)7-10(15-16)11(12,13)14;1-2-11(9,10)6-7-3-4-8-5-7/h7-8H,2-6H2,1H3;7-8H,2-6H2,1H3/t;7-/m.1/s1
InChIKeyCMIHUKNEPGIVMS-HMZWWLAASA-N
XLogP3.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine?
The IUPAC name of 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine (CID 168907017) is 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine.
What is the SMILES notation for 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine?
The canonical SMILES for 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine is CCS(=O)(=O)C[C@@H]1CCNC1.Cn1nc(C(F)(F)F)cc1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine?
The InChIKey is CMIHUKNEPGIVMS-HMZWWLAASA-N. The full InChI is InChI=1S/C11H15F3N2.C7H15NO2S/c1-16-9(8-5-3-2-4-6-8)7-10(15-16)11(12,13)14;1-2-11(9,10)6-7-3-4-8-5-7/h7-8H,2-6H2,1H3;7-8H,2-6H2,1H3/t;7-/m.1/s1.
What are the key properties of 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine?
5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine has a molecular weight of 409.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-methyl-3-(trifluoromethyl)pyrazole;(3R)-3-(ethylsulfonylmethyl)pyrrolidine is sourced from PubChem (CID 168907017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).