ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

C14H13F3N2O3 — CID 67404429

IUPACethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C14H13F3N2O3/c1-3-21-13(20)11-8-12(19(2)18-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyXOJASJBLOOQJIE-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.16
Rot. Bonds4

About ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 67404429) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
PubChem CID67404429
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Nameethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C14H13F3N2O3/c1-3-21-13(20)11-8-12(19(2)18-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyXOJASJBLOOQJIE-UHFFFAOYSA-N
XLogP3.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (CID 67404429) is ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is XOJASJBLOOQJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-3-21-13(20)11-8-12(19(2)18-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 67404429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).