4-iodo-5-methyl-1H-pyrazole

• ChemBase ID: 58176
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: [nH]1c(c(cn1)I)C
• Canonical SMILES: Ic1cn[nH]c1C
• InChI: InChI=1S/C4H5IN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)
• InChIKey: SHDMYGCRVXWTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methyl-1H-pyrazole; 4-iodo-3-methyl-1H-pyrazole
• IUPAC Traditional name: 4-iodo-3-methyl-2H-pyrazole; 4-iodo-3-methyl-1H-pyrazole
• Synonyms: 4-Iodo-5-methyl-1H-pyrazole; 4-Iodo-3-methyl-1H-pyrazole

Database IDs

• CAS Number: 15802-75-2
• MDL Number: MFCD15146426
• PubChem SID: 162062939
• PubChem CID: 15501143

CALCULATED PROPERTIES

• Acid pKa: 14.284561
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3373398
• LogD (pH = 7.4): 1.3377393
• Log P: 1.3377445
• Molar Refractivity: 37.6994 cm^3
• Polarizability: 14.26059 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%