[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate

C13H13F3N2O3 — CID 71850984

IUPAC[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate
SMILESCc1nn(C)c(C)c1C(OC(=O)c1ccoc1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-7-10(8(2)18(3)17-7)11(13(14,15)16)21-12(19)9-4-5-20-6-9/h4-6,11H,1-3H3
InChIKeySLDWGUOWQQRJLT-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.09
Rot. Bonds3

About [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate

[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate (PubChem CID 71850984) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate
PubChem CID71850984
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate
SMILESCc1nn(C)c(C)c1C(OC(=O)c1ccoc1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-7-10(8(2)18(3)17-7)11(13(14,15)16)21-12(19)9-4-5-20-6-9/h4-6,11H,1-3H3
InChIKeySLDWGUOWQQRJLT-UHFFFAOYSA-N
XLogP3.09
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate?
The IUPAC name of [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate (CID 71850984) is [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate.
What is the SMILES notation for [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate?
The canonical SMILES for [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate is Cc1nn(C)c(C)c1C(OC(=O)c1ccoc1)C(F)(F)F.
What is the InChIKey of [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate?
The InChIKey is SLDWGUOWQQRJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-7-10(8(2)18(3)17-7)11(13(14,15)16)21-12(19)9-4-5-20-6-9/h4-6,11H,1-3H3.
What are the key properties of [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate?
[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate is sourced from PubChem (CID 71850984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).