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

C9H11F3N2O2 — CID 667902

IUPACethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C9H11F3N2O2/c1-3-16-8(15)5-14-6(2)4-7(13-14)9(10,11)12/h4H,3,5H2,1-2H3
InChIKeyOYQJSLHHRPECLL-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.77
Rot. Bonds3

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

ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 667902) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID667902
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nameethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C9H11F3N2O2/c1-3-16-8(15)5-14-6(2)4-7(13-14)9(10,11)12/h4H,3,5H2,1-2H3
InChIKeyOYQJSLHHRPECLL-UHFFFAOYSA-N
XLogP1.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 667902) is ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)cc1C.
What is the InChIKey of ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is OYQJSLHHRPECLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-3-16-8(15)5-14-6(2)4-7(13-14)9(10,11)12/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 236.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 667902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).