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

C20H17F3N2O3 — CID 58906988

IUPACethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C20H17F3N2O3/c1-2-27-19(26)18-12-17(24-25(18)13-14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-20(21,22)23/h3-12H,2,13H2,1H3
InChIKeyGAROPPWFQGIUEQ-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.67
Rot. Bonds6

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

ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (PubChem CID 58906988) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
PubChem CID58906988
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Nameethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C20H17F3N2O3/c1-2-27-19(26)18-12-17(24-25(18)13-14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-20(21,22)23/h3-12H,2,13H2,1H3
InChIKeyGAROPPWFQGIUEQ-UHFFFAOYSA-N
XLogP4.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (CID 58906988) is ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The InChIKey is GAROPPWFQGIUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-2-27-19(26)18-12-17(24-25(18)13-14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-20(21,22)23/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate has a molecular weight of 390.36 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 58906988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).