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

C10H13F3N2O2 — CID 64661663

IUPACethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-3-7(9(16)17-4-2)15-6-5-8(14-15)10(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyKZLABQAECUJPCH-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.42
Rot. Bonds4

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

ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate (PubChem CID 64661663) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
PubChem CID64661663
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Nameethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-3-7(9(16)17-4-2)15-6-5-8(14-15)10(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyKZLABQAECUJPCH-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate (CID 64661663) is ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate is CCOC(=O)C(CC)n1ccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The InChIKey is KZLABQAECUJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-3-7(9(16)17-4-2)15-6-5-8(14-15)10(11,12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate has a molecular weight of 250.22 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 64661663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).