ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C13H6BrF7N2O2 — CID 134108717

IUPACethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1Br
InChIInChI=1S/C13H6BrF7N2O2/c1-2-25-12(24)4-3-22-23(11(4)14)10-8(17)6(15)5(13(19,20)21)7(16)9(10)18/h3H,2H2,1H3
InChIKeyLVSSQKLXIKGOBO-UHFFFAOYSA-N
MW435.09 g/mol
LogP4.39
Rot. Bonds3

About ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 134108717) has the molecular formula C13H6BrF7N2O2 and a molecular weight of 435.09 g/mol. Its IUPAC name is ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID134108717
Molecular FormulaC13H6BrF7N2O2
Molecular Weight435.09 g/mol
Exact Mass433.95
IUPAC Nameethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1Br
InChIInChI=1S/C13H6BrF7N2O2/c1-2-25-12(24)4-3-22-23(11(4)14)10-8(17)6(15)5(13(19,20)21)7(16)9(10)18/h3H,2H2,1H3
InChIKeyLVSSQKLXIKGOBO-UHFFFAOYSA-N
XLogP4.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.09
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 5-amino-1-(2,4-dichloro-3,5,6-trifluorophenyl)pyrazole-4-carboxylate
CID 14517405
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate
CID 101341285
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 134108717) is ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1Br.
What is the InChIKey of ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is LVSSQKLXIKGOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF7N2O2/c1-2-25-12(24)4-3-22-23(11(4)14)10-8(17)6(15)5(13(19,20)21)7(16)9(10)18/h3H,2H2,1H3.
What are the key properties of ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 435.09 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 134108717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).