ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate

C11H15F3N2O2 — CID 168907749

IUPACethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)C(C)Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O2/c1-3-18-10(17)8(2)4-9-5-15-16(6-9)7-11(12,13)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJWVCXPLHRINQMB-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.19
Rot. Bonds5

About ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate

ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate (PubChem CID 168907749) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate
PubChem CID168907749
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Nameethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)C(C)Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O2/c1-3-18-10(17)8(2)4-9-5-15-16(6-9)7-11(12,13)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJWVCXPLHRINQMB-UHFFFAOYSA-N
XLogP2.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate (CID 168907749) is ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate is CCOC(=O)C(C)Cc1cnn(CC(F)(F)F)c1.
What is the InChIKey of ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate?
The InChIKey is JWVCXPLHRINQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-3-18-10(17)8(2)4-9-5-15-16(6-9)7-11(12,13)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate?
ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate has a molecular weight of 264.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 168907749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).