1-Isopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic Acid - CAS 1321594-75-5

Catalog:	BB060769
Product Name:	1-Isopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic Acid
CAS:	1321594-75-5
Synonyms:	1-(Propan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic Acid; 1-(1-Methylethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic Acid

Technical Data

IUPAC Name:	1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
Description:	1-Isopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic Acid is used in the preparation of kinase inhibitors useful for treatment of proliferative diseases
Molecular Weight:	222.17
Molecular Formula:	C8H9F3N2O2
Canonical SMILES:	CC(C)N1C=C(C(=N1)C(F)(F)F)C(=O)O
InChI:	InChI=1S/C8H9F3N2O2/c1-4(2)13-3-5(7(14)15)6(12-13)8(9,10)11/h3-4H,1-2H3,(H,14,15)
InChI Key:	UVHXWHDLSPJTEE-UHFFFAOYSA-N
Melting Point:	123 - 126oC
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Pale Brown to Light Brown Solid
Storage:	-20°C Freezer, Under inert atmosphere
References:	Flynn, Daniel L. et al., U.S. Pat. Appl. Publ. 84 pp.(2011).

Complexity:	255
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.06161202
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.06161202
Rotatable Bond Count:	2
Topological Polar Surface Area:	55.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4