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

C13H11F3N2O3 — CID 44818853

IUPACethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)9-7-17-18(8-9)10-3-5-11(6-4-10)21-13(14,15)16/h3-8H,2H2,1H3
InChIKeyYYIXIHDJQDVVCB-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.95
Rot. Bonds4

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

ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 44818853) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
PubChem CID44818853
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)9-7-17-18(8-9)10-3-5-11(6-4-10)21-13(14,15)16/h3-8H,2H2,1H3
InChIKeyYYIXIHDJQDVVCB-UHFFFAOYSA-N
XLogP2.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (CID 44818853) is ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is YYIXIHDJQDVVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-20-12(19)9-7-17-18(8-9)10-3-5-11(6-4-10)21-13(14,15)16/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 44818853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).