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

C11H15F3N2O2 — CID 71186689

IUPACethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)C(C(C)C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)9(7(2)3)16-6-5-8(15-16)11(12,13)14/h5-7,9H,4H2,1-3H3
InChIKeyHIKXPLFNZGVGEH-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.66
Rot. Bonds4

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

ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate (PubChem CID 71186689) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
PubChem CID71186689
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Nameethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)C(C(C)C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)9(7(2)3)16-6-5-8(15-16)11(12,13)14/h5-7,9H,4H2,1-3H3
InChIKeyHIKXPLFNZGVGEH-UHFFFAOYSA-N
XLogP2.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate (CID 71186689) is ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate is CCOC(=O)C(C(C)C)n1ccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The InChIKey is HIKXPLFNZGVGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-4-18-10(17)9(7(2)3)16-6-5-8(15-16)11(12,13)14/h5-7,9H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate has a molecular weight of 264.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 71186689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).