3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-

C₁₆H₂₅BN₄O₄SCAS 1919837-50-5380.27 g/mol

Open in Covalent MOL file

Boronic ester Nitrile Sulfonamide

Properties

Molecular formula: C₁₆H₂₅BN₄O₄S
Molar mass: 380.27 g/mol
Exact mass: 380.1690 Da
logP: 0.46Crippen estimate
Polar surface area: 97.4 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

1919837-50-5

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3(CN(C3)S(=O)(=O)CC)CC#N

InChIKey

LHTUCYOPHHHUEE-UHFFFAOYSA-N

InChI

InChI=1S/C16H25BN4O4S/c1-6-26(22,23)20-11-16(12-20,7-8-18)21-10-13(9-19-21)17-24-14(2,3)15(4,5)25-17/h9-10H,6-7,11-12H2,1-5H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

2-[1-(Ethanesulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidin-3-yl]acetonitrile

Work with 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Baricitinib1187594-09-752 % similar Baricitinib phosphate1187595-84-147 % similar Ethyl α,α-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate1201657-32-042 % similar 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-69-742 % similar 1-Ethylpyrazole-4-boronic acid pinacol ester847818-70-641 % similar 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-45-140 % similar 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-44-038 % similar 1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1151802-22-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook