ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate

C10H12F3N3O3 — CID 178084687

IUPACethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-3-19-8(17)5-16-7(4-6(2)15-16)14-9(18)10(11,12)13/h4H,3,5H2,1-2H3,(H,14,18)
InChIKeyLIXALTSBXSGQFM-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.26
Rot. Bonds4

About ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate

ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate (PubChem CID 178084687) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
PubChem CID178084687
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Nameethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-3-19-8(17)5-16-7(4-6(2)15-16)14-9(18)10(11,12)13/h4H,3,5H2,1-2H3,(H,14,18)
InChIKeyLIXALTSBXSGQFM-UHFFFAOYSA-N
XLogP1.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate (CID 178084687) is ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C)cc1NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate?
The InChIKey is LIXALTSBXSGQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-3-19-8(17)5-16-7(4-6(2)15-16)14-9(18)10(11,12)13/h4H,3,5H2,1-2H3,(H,14,18).
What are the key properties of ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate?
ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate has a molecular weight of 279.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 178084687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).