ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate

C15H16F3N3O3 — CID 86606292

IUPACethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1OCC
InChIInChI=1S/C15H16F3N3O3/c1-3-23-13(22)7-10-9-21(20-14(10)24-4-2)12-6-5-11(8-19-12)15(16,17)18/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyNFWBWFNZVGWXJR-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate

ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate (PubChem CID 86606292) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate
PubChem CID86606292
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Nameethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1OCC
InChIInChI=1S/C15H16F3N3O3/c1-3-23-13(22)7-10-9-21(20-14(10)24-4-2)12-6-5-11(8-19-12)15(16,17)18/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyNFWBWFNZVGWXJR-UHFFFAOYSA-N
XLogP2.79
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate (CID 86606292) is ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate is CCOC(=O)Cc1cn(-c2ccc(C(F)(F)F)cn2)nc1OCC.
What is the InChIKey of ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate?
The InChIKey is NFWBWFNZVGWXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-3-23-13(22)7-10-9-21(20-14(10)24-4-2)12-6-5-11(8-19-12)15(16,17)18/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate?
ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate has a molecular weight of 343.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 86606292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).