Ethyl 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylate - CAS 112055-34-2

Name: Ethyl 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB002858
Product Name:	Ethyl 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylate
CAS:	112055-34-2
Synonyms:	ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate

Technical Data

IUPAC Name:	ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
Description:	Ethyl 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylate (CAS# 112055-34-2) is a useful research chemical.
Molecular Weight:	284.23
Molecular Formula:	C13H11F3N2O2
Canonical SMILES:	CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)C(F)(F)F
InChI:	InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChI Key:	ZJGRCTISRZQYRY-UHFFFAOYSA-N
Boiling Point:	355 °C at 760 mmHg
Purity:	95 %
Density:	1.3 g/cm³
Appearance:	Liquid
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00068138
LogP:	3.06780

Publication Number	Title	Priority Date
US-2019381019-A1	Pyrazole derivatives as malt1 inhibitors	20180618
WO-2019243964-A1	Pyrazole derivatives as malt1 inhibitors	20180618
KR-20210024548-A	Pyrazole derivatives as MALT1 inhibitors	20180618
US-11040031-B2	Pyrazole derivatives as MALT1 inhibitors	20180618
CN-107501182-A	The trifluoromethyl of 1 substituted-phenyl 5ï¼ˆDifluoromethylï¼‰4 pyrazole carboxylic acid synthetic methods	20170710

Complexity:	343
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	284.07726208
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	284.07726208
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3