ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate

C11H13BrF3N3O3 — CID 178084366

IUPACethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c(Br)c1N(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H13BrF3N3O3/c1-4-21-7(19)5-18-9(8(12)6(2)16-18)17(3)10(20)11(13,14)15/h4-5H2,1-3H3
InChIKeyFSQQYGKXRGUAFX-UHFFFAOYSA-N
MW372.14 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate

ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate (PubChem CID 178084366) has the molecular formula C11H13BrF3N3O3 and a molecular weight of 372.14 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
PubChem CID178084366
Molecular FormulaC11H13BrF3N3O3
Molecular Weight372.14 g/mol
Exact Mass371.01
IUPAC Nameethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c(Br)c1N(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H13BrF3N3O3/c1-4-21-7(19)5-18-9(8(12)6(2)16-18)17(3)10(20)11(13,14)15/h4-5H2,1-3H3
InChIKeyFSQQYGKXRGUAFX-UHFFFAOYSA-N
XLogP2.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 68745175
2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
CID 170618786
ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
CID 86767563
ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
CID 170618785
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetate
CID 50888392
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
CID 162732013
ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632463
ethyl 2-(6-bromo-3-methylpyrazolo[4,5-b]pyridin-1-yl)acetate
CID 155389731
ethyl 2-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 120842921
3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 158671385
ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate
CID 66937785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate (CID 178084366) is ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C)c(Br)c1N(C)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate?
The InChIKey is FSQQYGKXRGUAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O3/c1-4-21-7(19)5-18-9(8(12)6(2)16-18)17(3)10(20)11(13,14)15/h4-5H2,1-3H3.
What are the key properties of ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate?
ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate has a molecular weight of 372.14 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 178084366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).