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

C15H15F3N2O3 — CID 66777966

IUPACethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC
InChIInChI=1S/C15H15F3N2O3/c1-3-20-13(14(21)22-4-2)9-12(19-20)10-5-7-11(8-6-10)23-15(16,17)18/h5-9H,3-4H2,1-2H3
InChIKeyHKBDADQDOPMATI-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.65
Rot. Bonds5

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

ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (PubChem CID 66777966) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
PubChem CID66777966
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Nameethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC
InChIInChI=1S/C15H15F3N2O3/c1-3-20-13(14(21)22-4-2)9-12(19-20)10-5-7-11(8-6-10)23-15(16,17)18/h5-9H,3-4H2,1-2H3
InChIKeyHKBDADQDOPMATI-UHFFFAOYSA-N
XLogP3.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (CID 66777966) is ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC.
What is the InChIKey of ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The InChIKey is HKBDADQDOPMATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-3-20-13(14(21)22-4-2)9-12(19-20)10-5-7-11(8-6-10)23-15(16,17)18/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 66777966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).