3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanamide

• ChemBase ID: 288789
• Molecular Formular: C12H20BN3O3
• Molecular Mass: 265.1165
• Monoisotopic Mass: 265.15977192
• SMILES: O=C(N)CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: NC(=O)CCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H20BN3O3/c1-11(2)12(3,4)19-13(18-11)9-7-15-16(8-9)6-5-10(14)17/h7-8H,5-6H2,1-4H3,(H2,14,17)
• InChIKey: POZMTDBIARATTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanamide
• IUPAC Traditional name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanamide
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanamide

Database IDs

• CAS Number: 1093307-34-6
• PubChem SID: 180674320
• PubChem CID: 57345811

CALCULATED PROPERTIES

• Acid pKa: 15.0967655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0325683
• LogD (pH = 7.4): 1.0325996
• Log P: 1.0326
• Molar Refractivity: 77.2227 cm^3
• Polarizability: 27.574837 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%