ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate

C9H11F3N2O2 — CID 67779523

IUPACethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-16-7(15)4-3-6-5-13-14-8(6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyLNQFOXUEXCZAIR-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.92
Rot. Bonds4

About ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate

ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate (PubChem CID 67779523) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
PubChem CID67779523
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nameethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-16-7(15)4-3-6-5-13-14-8(6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyLNQFOXUEXCZAIR-UHFFFAOYSA-N
XLogP1.92
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate (CID 67779523) is ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate?
The InChIKey is LNQFOXUEXCZAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-16-7(15)4-3-6-5-13-14-8(6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate?
ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate has a molecular weight of 236.19 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 67779523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).