methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate

C12H16F3N3O2 — CID 134331656

IUPACmethyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate
SMILESCCc1cc(C(F)(F)F)nn1C1CNC(C(=O)OC)C1
InChIInChI=1S/C12H16F3N3O2/c1-3-7-5-10(12(13,14)15)17-18(7)8-4-9(16-6-8)11(19)20-2/h5,8-9,16H,3-4,6H2,1-2H3
InChIKeyQOIXOXYABOZOCS-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.54
Rot. Bonds3

About methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate

methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 134331656) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate
PubChem CID134331656
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate
SMILESCCc1cc(C(F)(F)F)nn1C1CNC(C(=O)OC)C1
InChIInChI=1S/C12H16F3N3O2/c1-3-7-5-10(12(13,14)15)17-18(7)8-4-9(16-6-8)11(19)20-2/h5,8-9,16H,3-4,6H2,1-2H3
InChIKeyQOIXOXYABOZOCS-UHFFFAOYSA-N
XLogP1.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate (CID 134331656) is methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate is CCc1cc(C(F)(F)F)nn1C1CNC(C(=O)OC)C1.
What is the InChIKey of methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is QOIXOXYABOZOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-3-7-5-10(12(13,14)15)17-18(7)8-4-9(16-6-8)11(19)20-2/h5,8-9,16H,3-4,6H2,1-2H3.
What are the key properties of methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).