N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C15H23F3N4O3S — CID 119044971

IUPACN-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)CCn1ccc(NC(=O)N2CCC(C(F)(F)F)C2(C)C)n1
InChIInChI=1S/C15H23F3N4O3S/c1-4-26(24,25)10-9-21-7-6-12(20-21)19-13(23)22-8-5-11(14(22,2)3)15(16,17)18/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,20,23)
InChIKeyAFEGVPMTVVJBMF-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.51
Rot. Bonds5

About N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide

N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 119044971) has the molecular formula C15H23F3N4O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID119044971
Molecular FormulaC15H23F3N4O3S
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC NameN-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)CCn1ccc(NC(=O)N2CCC(C(F)(F)F)C2(C)C)n1
InChIInChI=1S/C15H23F3N4O3S/c1-4-26(24,25)10-9-21-7-6-12(20-21)19-13(23)22-8-5-11(14(22,2)3)15(16,17)18/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,20,23)
InChIKeyAFEGVPMTVVJBMF-UHFFFAOYSA-N
XLogP2.51
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 119044971) is N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CCS(=O)(=O)CCn1ccc(NC(=O)N2CCC(C(F)(F)F)C2(C)C)n1.
What is the InChIKey of N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is AFEGVPMTVVJBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O3S/c1-4-26(24,25)10-9-21-7-6-12(20-21)19-13(23)22-8-5-11(14(22,2)3)15(16,17)18/h6-7,11H,4-5,8-10H2,1-3H3,(H,19,20,23).
What are the key properties of N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 119044971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).