2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate

C11H15F3N2O2 — CID 60541825

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-3-7(2)10(17)18-5-4-8-6-15-16-9(8)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyYGSJRHNKTXEOAK-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.56
Rot. Bonds5

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate (PubChem CID 60541825) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate
PubChem CID60541825
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-3-7(2)10(17)18-5-4-8-6-15-16-9(8)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyYGSJRHNKTXEOAK-UHFFFAOYSA-N
XLogP2.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate (CID 60541825) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate?
The InChIKey is YGSJRHNKTXEOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-3-7(2)10(17)18-5-4-8-6-15-16-9(8)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate has a molecular weight of 264.25 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-methylbutanoate is sourced from PubChem (CID 60541825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).