ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate

C14H12F4N2O2 — CID 69282704

IUPACethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C14H12F4N2O2/c1-3-22-13(21)11-7-12(20(2)19-11)8-4-5-10(15)9(6-8)14(16,17)18/h4-7H,3H2,1-2H3
InChIKeyZHUSNPGLZRJOIO-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.42
Rot. Bonds3

About ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate

ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate (PubChem CID 69282704) has the molecular formula C14H12F4N2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate
PubChem CID69282704
Molecular FormulaC14H12F4N2O2
Molecular Weight316.25 g/mol
Exact Mass316.08
IUPAC Nameethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C14H12F4N2O2/c1-3-22-13(21)11-7-12(20(2)19-11)8-4-5-10(15)9(6-8)14(16,17)18/h4-7H,3H2,1-2H3
InChIKeyZHUSNPGLZRJOIO-UHFFFAOYSA-N
XLogP3.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate (CID 69282704) is ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)n(C)n1.
What is the InChIKey of ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is ZHUSNPGLZRJOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O2/c1-3-22-13(21)11-7-12(20(2)19-11)8-4-5-10(15)9(6-8)14(16,17)18/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 316.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 69282704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).