ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate

C14H20F3N3O4 — CID 169179942

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate
SMILESCCOC(=O)CN(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C14H20F3N3O4/c1-6-23-11(21)8-20(12(22)24-13(2,3)4)10-7-9(14(15,16)17)19(5)18-10/h7H,6,8H2,1-5H3
InChIKeyVFUCMMJYWAHYSP-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate (PubChem CID 169179942) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate
PubChem CID169179942
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate
SMILESCCOC(=O)CN(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C14H20F3N3O4/c1-6-23-11(21)8-20(12(22)24-13(2,3)4)10-7-9(14(15,16)17)19(5)18-10/h7H,6,8H2,1-5H3
InChIKeyVFUCMMJYWAHYSP-UHFFFAOYSA-N
XLogP2.74
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate (CID 169179942) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate is CCOC(=O)CN(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate?
The InChIKey is VFUCMMJYWAHYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c1-6-23-11(21)8-20(12(22)24-13(2,3)4)10-7-9(14(15,16)17)19(5)18-10/h7H,6,8H2,1-5H3.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate has a molecular weight of 351.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate is sourced from PubChem (CID 169179942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).