ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate

C16H18F3N3O3 — CID 58784742

IUPACethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1cc(-c2cccnc2)nn1CC(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-2-24-15(23)6-4-8-25-14-9-13(12-5-3-7-20-10-12)21-22(14)11-16(17,18)19/h3,5,7,9-10H,2,4,6,8,11H2,1H3
InChIKeyDCURQYBATCRKFN-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.23
Rot. Bonds8

About ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate

ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate (PubChem CID 58784742) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate
PubChem CID58784742
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Nameethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1cc(-c2cccnc2)nn1CC(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-2-24-15(23)6-4-8-25-14-9-13(12-5-3-7-20-10-12)21-22(14)11-16(17,18)19/h3,5,7,9-10H,2,4,6,8,11H2,1H3
InChIKeyDCURQYBATCRKFN-UHFFFAOYSA-N
XLogP3.23
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate?
The IUPAC name of ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate (CID 58784742) is ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate is CCOC(=O)CCCOc1cc(-c2cccnc2)nn1CC(F)(F)F.
What is the InChIKey of ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate?
The InChIKey is DCURQYBATCRKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-2-24-15(23)6-4-8-25-14-9-13(12-5-3-7-20-10-12)21-22(14)11-16(17,18)19/h3,5,7,9-10H,2,4,6,8,11H2,1H3.
What are the key properties of ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate?
ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate has a molecular weight of 357.33 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]oxybutanoate is sourced from PubChem (CID 58784742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).