4-iodo-3-methyl-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 58191
• Molecular Formular: C7H11IN2
• Molecular Mass: 250.08011
• Monoisotopic Mass: 249.99669636
• SMILES: n1(cc(c(n1)C)I)C(C)C
• Canonical SMILES: Ic1cn(nc1C)C(C)C
• InChI: InChI=1S/C7H11IN2/c1-5(2)10-4-7(8)6(3)9-10/h4-5H,1-3H3
• InChIKey: ZOUBXDOZFBNWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methyl-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-iodo-1-isopropyl-3-methylpyrazole
• Synonyms: 4-Iodo-1-isopropyl-3-methyl-1H-pyrazole

Database IDs

• CAS Number: 1215295-86-5
• MDL Number: MFCD14702902
• PubChem SID: 162062954
• PubChem CID: 46318306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.234552
• LogD (pH = 7.4): 2.2348003
• Log P: 2.2348034
• Molar Refractivity: 62.0828 cm^3
• Polarizability: 19.556038 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false