3-cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrile - CAS 1153949-38-2

Catalog:	BB054174
Product Name:	3-cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrile
CAS:	1153949-38-2
Synonyms:	β-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile; 1-(2-Cyano-1-cyclopentylethyl)-1H-pyrazol-4-boronic acid pinacol ester; 1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Technical Data

Related CAS:	1146629-84-6 (R-isomer) 1236033-24-1 (S-isomer)
IUPAC Name:	3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
Description:	It is an intermediate in the synthesis of Ruxolitinib, which is a selective inhibitor of Janus tyrosine kinase (JAK1 and JAK2) for the treatment of myeloproliferative neoplasms and psoriasis.
Molecular Weight:	315.22
Molecular Formula:	C17H26BN3O2
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(CC#N)C3CCCC3
InChI:	InChI=1S/C17H26BN3O2/c1-16(2)17(3,4)23-18(22-16)14-11-20-21(12-14)15(9-10-19)13-7-5-6-8-13/h11-13,15H,5-9H2,1-4H3
InChI Key:	LJZLJWDLFHJEOC-UHFFFAOYSA-N
Boiling Point:	471.8±25.0°C (Predicted)
Purity:	95%
Density:	1.13±0.1 g/cm3
Solubility:	Soluble in DCM, Methanol
Appearance:	White Solid
Storage:	Store at 2-8°C

Complexity:	466
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	315.2118072
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	315.2118072
Rotatable Bond Count:	4
Topological Polar Surface Area:	60.1
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0