4-iodo-1-(oxan-2-yl)-1H-pyrazole

• ChemBase ID: 309873
• Molecular Formular: C8H11IN2O
• Molecular Mass: 278.09021
• Monoisotopic Mass: 277.99161098
• SMILES: n1(ncc(c1)I)C1OCCCC1
• Canonical SMILES: Ic1cnn(c1)C1CCCCO1
• InChI: InChI=1S/C8H11IN2O/c9-7-5-10-11(6-7)8-3-1-2-4-12-8/h5-6,8H,1-4H2
• InChIKey: XOMUJCQTYLHICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-(oxan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-iodo-1-(oxan-2-yl)pyrazole
• Synonyms: 4-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 938066-17-2
• MDL Number: MFCD19689194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2306044
• LogD (pH = 7.4): 2.2306175
• Log P: 2.2306175
• Molar Refractivity: 66.3574 cm^3
• Polarizability: 21.587742 Å^3
• Polar Surface Area: 27.05 Å^2