ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone

C13H20F3N3O — CID 144862608

IUPACethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC.CC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)C1
InChIInChI=1S/C11H14F3N3O.C2H6/c1-7-5-10(11(12,13)14)15-17(7)9-3-4-16(6-9)8(2)18;1-2/h5,9H,3-4,6H2,1-2H3;1-2H3
InChIKeyGBCQXUNIXYQGTQ-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.03
Rot. Bonds1

About ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone

ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 144862608) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID144862608
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Nameethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC.CC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)C1
InChIInChI=1S/C11H14F3N3O.C2H6/c1-7-5-10(11(12,13)14)15-17(7)9-3-4-16(6-9)8(2)18;1-2/h5,9H,3-4,6H2,1-2H3;1-2H3
InChIKeyGBCQXUNIXYQGTQ-UHFFFAOYSA-N
XLogP3.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone (CID 144862608) is ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone is CC.CC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)C1.
What is the InChIKey of ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is GBCQXUNIXYQGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O.C2H6/c1-7-5-10(11(12,13)14)15-17(7)9-3-4-16(6-9)8(2)18;1-2/h5,9H,3-4,6H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 291.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 144862608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).