1H-Pyrazole-1,4-dicarboxylic Acid 1-(1,1-Dimethylethyl) Ester - CAS 288083-62-5

Catalog:	BB057977
Product Name:	1H-Pyrazole-1,4-dicarboxylic Acid 1-(1,1-Dimethylethyl) Ester
CAS:	288083-62-5
Synonyms:	1-(tert-Butoxycarbonyl)-1H-pyrazole-4-carboxylic acid; 1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid

Technical Data

IUPAC Name:	1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid
Description:	1H-Pyrazole-1,4-dicarboxylic Acid 1-(1,1-Dimethylethyl) Ester is used in the preparation of tricyclic P13K inhibitor compounds.
Molecular Weight:	212.2
Molecular Formula:	C9H12N2O4
Canonical SMILES:	CC(C)(C)OC(=O)N1C=C(C=N1)C(=O)O
InChI:	InChI=1S/C9H12N2O4/c1-9(2,3)15-8(14)11-5-6(4-10-11)7(12)13/h4-5H,1-3H3,(H,12,13)
InChI Key:	MBOVQMUHVMCMPG-UHFFFAOYSA-N
References:	Braun, M-G.; et al. PCT Int. Appl. 341pp. Patent 2017 CODEN:PIXXD2.

Complexity:	272
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.07970687
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	212.07970687
Rotatable Bond Count:	3
Topological Polar Surface Area:	81.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1