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

C14H13F3N2O3 — CID 22267666

IUPACethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C14H13F3N2O3/c1-3-21-13(20)12-8-18-19(9(12)2)10-4-6-11(7-5-10)22-14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyLDUFEIBKZAZXFW-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.26
Rot. Bonds4

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

ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 22267666) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
PubChem CID22267666
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Nameethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C14H13F3N2O3/c1-3-21-13(20)12-8-18-19(9(12)2)10-4-6-11(7-5-10)22-14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyLDUFEIBKZAZXFW-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (CID 22267666) is ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is LDUFEIBKZAZXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-3-21-13(20)12-8-18-19(9(12)2)10-4-6-11(7-5-10)22-14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 22267666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).