methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate

C12H11F3N2O3 — CID 79084342

IUPACmethyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)n2ccc(C(F)(F)F)n2)o1
InChIInChI=1S/C12H11F3N2O3/c1-7(8-3-4-9(20-8)11(18)19-2)17-6-5-10(16-17)12(13,14)15/h3-7H,1-2H3
InChIKeyQZWGFSGNGAIBPO-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.89
Rot. Bonds3

About methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate

methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate (PubChem CID 79084342) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate
PubChem CID79084342
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Namemethyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)n2ccc(C(F)(F)F)n2)o1
InChIInChI=1S/C12H11F3N2O3/c1-7(8-3-4-9(20-8)11(18)19-2)17-6-5-10(16-17)12(13,14)15/h3-7H,1-2H3
InChIKeyQZWGFSGNGAIBPO-UHFFFAOYSA-N
XLogP2.89
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate (CID 79084342) is methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)n2ccc(C(F)(F)F)n2)o1.
What is the InChIKey of methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate?
The InChIKey is QZWGFSGNGAIBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-7(8-3-4-9(20-8)11(18)19-2)17-6-5-10(16-17)12(13,14)15/h3-7H,1-2H3.
What are the key properties of methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate?
methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate has a molecular weight of 288.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 79084342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).