3-chloro-6-(4-iodo-1H-pyrazol-1-yl)pyridazine

• ChemBase ID: 75499
• Molecular Formular: C7H4ClIN4
• Molecular Mass: 306.49093
• Monoisotopic Mass: 305.91692183
• SMILES: n1cc(cn1c1ccc(nn1)Cl)I
• Canonical SMILES: Ic1cnn(c1)c1ccc(nn1)Cl
• InChI: InChI=1S/C7H4ClIN4/c8-6-1-2-7(12-11-6)13-4-5(9)3-10-13/h1-4H
• InChIKey: ITGAMZMKSFYVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-iodo-1H-pyrazol-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-iodopyrazol-1-yl)pyridazine
• Synonyms: 3-Chloro-6-(4-iodo-1H-pyrazol-1-yl)pyridazine 98%

Database IDs

• MDL Number: MFCD09475885
• PubChem SID: 162040417
• PubChem CID: 26369846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.209239
• LogD (pH = 7.4): 2.2092457
• Log P: 2.209246
• Molar Refractivity: 61.6682 cm^3
• Polarizability: 22.33004 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant