4-bromo-1-(oxolan-3-ylmethyl)-1H-pyrazole

• ChemBase ID: 276682
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: n1(ncc(c1)Br)CC1COCC1
• Canonical SMILES: Brc1cnn(c1)CC1COCC1
• InChI: InChI=1S/C8H11BrN2O/c9-8-3-10-11(5-8)4-7-1-2-12-6-7/h3,5,7H,1-2,4,6H2
• InChIKey: XURPRHUVCCDDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(oxolan-3-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(oxolan-3-ylmethyl)pyrazole
• Synonyms: 4-bromo-1-(oxolan-3-ylmethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD14691805
• PubChem SID: 164332592
• PubChem CID: 53534399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1886101
• LogD (pH = 7.4): 1.1886331
• Log P: 1.1886334
• Molar Refractivity: 61.1779 cm^3
• Polarizability: 19.149967 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%