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

C11H15F3N2O3 — CID 142042358

IUPACethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1nc(C(F)(F)F)cc1OCC
InChIInChI=1S/C11H15F3N2O3/c1-3-18-9-7-8(11(12,13)14)15-16(9)6-5-10(17)19-4-2/h7H,3-6H2,1-2H3
InChIKeyMJGUSIAQDUHQIC-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.25
Rot. Bonds6

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

ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 142042358) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID142042358
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Nameethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1nc(C(F)(F)F)cc1OCC
InChIInChI=1S/C11H15F3N2O3/c1-3-18-9-7-8(11(12,13)14)15-16(9)6-5-10(17)19-4-2/h7H,3-6H2,1-2H3
InChIKeyMJGUSIAQDUHQIC-UHFFFAOYSA-N
XLogP2.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}acetic acid
CID 2801295
5-Ethoxy-1,3-dimethyl-1H-pyrazole
CID 6422219
Carbamic acid, dimethyl-, 2-ethyl-5-methyl-3-pyrazolyl ester
CID 54031
5-(Difluoromethoxy)-1,3-dimethyl-1H-pyrazole
CID 17770018
5-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 53907218
5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 56605347
3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 59739605
Pyrazole, 3-ethoxy-1,5-dimethyl-
CID 15447206
3-[(1,3-dimethyl-1H-pyrazol-5-yl)oxy]propan-1-amine
CID 81346017
1,3-Dimethyl-5-(1-methylethoxy)-1H-pyrazole
CID 53918670
2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}-1-morpholino-1-ethanone
CID 1476827
2-Methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoic acid
CID 2801293

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 142042358) is ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate is CCOC(=O)CCn1nc(C(F)(F)F)cc1OCC.
What is the InChIKey of ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is MJGUSIAQDUHQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-3-18-9-7-8(11(12,13)14)15-16(9)6-5-10(17)19-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 280.25 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 142042358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).