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

C14H11F5N2O3 — CID 67401632

IUPACethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(C(F)F)n1
InChIInChI=1S/C14H11F5N2O3/c1-2-23-12(22)10-7-11(21(20-10)13(15)16)8-3-5-9(6-4-8)24-14(17,18)19/h3-7,13H,2H2,1H3
InChIKeyVDHLSSNTUKXPLK-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.02
Rot. Bonds5

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

ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 67401632) has the molecular formula C14H11F5N2O3 and a molecular weight of 350.24 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
PubChem CID67401632
Molecular FormulaC14H11F5N2O3
Molecular Weight350.24 g/mol
Exact Mass350.07
IUPAC Nameethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(C(F)F)n1
InChIInChI=1S/C14H11F5N2O3/c1-2-23-12(22)10-7-11(21(20-10)13(15)16)8-3-5-9(6-4-8)24-14(17,18)19/h3-7,13H,2H2,1H3
InChIKeyVDHLSSNTUKXPLK-UHFFFAOYSA-N
XLogP4.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (CID 67401632) is ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(C(F)F)n1.
What is the InChIKey of ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is VDHLSSNTUKXPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O3/c1-2-23-12(22)10-7-11(21(20-10)13(15)16)8-3-5-9(6-4-8)24-14(17,18)19/h3-7,13H,2H2,1H3.
What are the key properties of ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 350.24 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 67401632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).