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

C12H16F3N3O3 — CID 169179948

IUPACethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)=O)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C12H16F3N3O3/c1-4-21-11(20)7-18(6-8(2)19)10-5-9(12(13,14)15)17(3)16-10/h5H,4,6-7H2,1-3H3
InChIKeyLQCDMGYNRHYXIJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.40
Rot. Bonds6

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

ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate (PubChem CID 169179948) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate
PubChem CID169179948
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Nameethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)=O)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C12H16F3N3O3/c1-4-21-11(20)7-18(6-8(2)19)10-5-9(12(13,14)15)17(3)16-10/h5H,4,6-7H2,1-3H3
InChIKeyLQCDMGYNRHYXIJ-UHFFFAOYSA-N
XLogP1.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-amino-3-methyl-1H-pyrazole-1-acetate
CID 7176034
Methyl 2-[5-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate
CID 68784411
2-[[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetic acid
CID 154882047
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate
CID 169179942
Ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]acetate
CID 169179943
Ethyl 2-[3-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
CID 178084687
Ethyl 2-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 79872624
methyl 2-(5-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 121214118
methyl 2-(5-amino-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoate
CID 121214119
Ethyl 2-[5-[(2,2-difluoroacetyl)amino]-3-methylpyrazol-1-yl]acetate
CID 126832537
methyl (2S)-2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 129503970
methyl (2R)-2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 129503972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate?
The IUPAC name of ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate (CID 169179948) is ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate?
The canonical SMILES for ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate is CCOC(=O)CN(CC(C)=O)c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate?
The InChIKey is LQCDMGYNRHYXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-4-21-11(20)7-18(6-8(2)19)10-5-9(12(13,14)15)17(3)16-10/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate?
ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate has a molecular weight of 307.27 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(2-oxopropyl)amino]acetate is sourced from PubChem (CID 169179948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).