methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

C13H20F3N3O2 — CID 83091201

IUPACmethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)10-8(6-19(4)18-10)9(11(20)21-5)17-7-13(14,15)16/h6,9,17H,7H2,1-5H3
InChIKeyIABVFHYPJHNCFU-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 83091201) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID83091201
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Namemethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)10-8(6-19(4)18-10)9(11(20)21-5)17-7-13(14,15)16/h6,9,17H,7H2,1-5H3
InChIKeyIABVFHYPJHNCFU-UHFFFAOYSA-N
XLogP2.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 83091201) is methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is IABVFHYPJHNCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-12(2,3)10-8(6-19(4)18-10)9(11(20)21-5)17-7-13(14,15)16/h6,9,17H,7H2,1-5H3.
What are the key properties of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 307.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 83091201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).