2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate

C11H9F3N2O3 — CID 47079536

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1ccco1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)9-7(6-15-16-9)3-5-19-10(17)8-2-1-4-18-8/h1-2,4,6H,3,5H2,(H,15,16)
InChIKeyHYSTVNTZBLPLIV-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.42
Rot. Bonds4

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate (PubChem CID 47079536) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate
PubChem CID47079536
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1ccco1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)9-7(6-15-16-9)3-5-19-10(17)8-2-1-4-18-8/h1-2,4,6H,3,5H2,(H,15,16)
InChIKeyHYSTVNTZBLPLIV-UHFFFAOYSA-N
XLogP2.42
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate (CID 47079536) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate is O=C(OCCc1cn[nH]c1C(F)(F)F)c1ccco1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate?
The InChIKey is HYSTVNTZBLPLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)9-7(6-15-16-9)3-5-19-10(17)8-2-1-4-18-8/h1-2,4,6H,3,5H2,(H,15,16).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate has a molecular weight of 274.20 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate is sourced from PubChem (CID 47079536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).