2-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)acetic Acid - CAS 1314923-82-4

Catalog:	BB057689
Product Name:	2-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)acetic Acid
CAS:	1314923-82-4
Synonyms:	3-(Trifluoromethyl)-1H-pyrazole-4-acetic Acid

Technical Data

IUPAC Name:	2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetic acid
Description:	2-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)acetic Acid is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	194.11
Molecular Formula:	C6H5F3N2O2
Canonical SMILES:	C1=NNC(=C1CC(=O)O)C(F)(F)F
InChI:	InChI=1S/C6H5F3N2O2/c7-6(8,9)5-3(1-4(12)13)2-10-11-5/h2H,1H2,(H,10,11)(H,12,13)
InChI Key:	NRLHGPNIBHGGPE-UHFFFAOYSA-N
References:	Collingwood, S., et al. From U.S. Pat. Appl. Publ. (2020), US 20200361871 A1 20201119; Collingwood, S., et al. From PCT Int. Appl. (2019), WO 2019145726 A1 20190801.

Complexity:	207
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.03031189
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	194.03031189
Rotatable Bond Count:	2
Topological Polar Surface Area:	66Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6