Ethyl 5-(trifluoromethyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate - CAS 175137-38-9

Name: Ethyl 5-(trifluoromethyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
Brand: BOC Sciences
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Catalog:	BB013084
Product Name:	Ethyl 5-(trifluoromethyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CAS:	175137-38-9
Synonyms:	ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

Technical Data

IUPAC Name:	ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Description:	Ethyl 5-(trifluoromethyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate (CAS# 175137-38-9) is an intermediate in the preparation of pyrazolylisoxazoles as IL-17.
Molecular Weight:	302.22
Molecular Formula:	C13H10F4N2O2
Canonical SMILES:	CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)F)C(F)(F)F
InChI:	InChI=1S/C13H10F4N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChI Key:	WTDWKMYSOQGLIX-UHFFFAOYSA-N
Boiling Point:	140 °C
Density:	1.37 g/cm³
MDL:	MFCD00173869
LogP:	3.20690

Publication Number	Title	Priority Date
AU-2012210489-A1	IL17 and IFN-gamma inhibition for the treatment of autoimmune inflammation	20110128
AU-2012210489-B2	IL17 and IFN-gamma inhibition for the treatment of autoimmune inflammation	20110128
AU-2012210491-A1	IL17 and IFN-gamma inhibition for the treatment of autoimmune inflammation	20110128
AU-2012210491-B2	IL17 and IFN-gamma inhibition for the treatment of autoimmune inflammation	20110128
EA-026361-B1	INHIBITION OF IL17 AND IFN-GAMMA FOR THE TREATMENT OF AUTOIMMUNE INFLAMMATION	20110128

Complexity:	370
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	302.06784021
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	302.06784021
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1