1-(Tetrahydro-1,1-dioxido-3-thienyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole - CAS 1233526-31-2

Catalog:	BB057590
Product Name:	1-(Tetrahydro-1,1-dioxido-3-thienyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CAS:	1233526-31-2
Synonyms:	3-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide; 1-(tetrahydro-1,1-dioxido-3-thienyl)pyrazole-4-boronic acid pinacol ester; 1-(Tetrahydro-1,1-dioxido-3-thienyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide; 1-(Tetrahydro-1,1-dioxido-3-thienyl)-1H-pyrazole-4-boronic acid pinacol ester; 3-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)tetrahydrothiophene1,1-dioxide

Technical Data

IUPAC Name:	3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
Description:	1-(Tetrahydro-1,1-dioxido-3-thienyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is used in the synthesis of PI3K inhibitors for the treatment for cancer.
Molecular Weight:	312.19
Molecular Formula:	C13H21BN2O4S
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3CCS(=O)(=O)C3
InChI:	InChI=1S/C13H21BN2O4S/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)11-5-6-21(17,18)9-11/h7-8,11H,5-6,9H2,1-4H3
InChI Key:	IAJQUMAICKULHC-UHFFFAOYSA-N

Complexity:	501
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	312.1315085
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	312.1315085
Rotatable Bond Count:	2
Topological Polar Surface Area:	78.8Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0