4-iodo-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 256178
• Molecular Formular: C4H6IN3
• Molecular Mass: 223.01501
• Monoisotopic Mass: 222.96064521
• SMILES: c1(c([nH]nc1C)N)I
• Canonical SMILES: Cc1n[nH]c(c1I)N
• InChI: InChI=1S/C4H6IN3/c1-2-3(5)4(6)8-7-2/h1H3,(H3,6,7,8)
• InChIKey: FXVKMQDLYRBZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-iodo-5-methyl-2H-pyrazol-3-amine
• Synonyms: 4-iodo-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09863456
• PubChem SID: 164312088
• PubChem CID: 12831627

CALCULATED PROPERTIES

• Acid pKa: 13.797256
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.587328
• LogD (pH = 7.4): 0.5979719
• Log P: 0.5981095
• Molar Refractivity: 41.6531 cm^3
• Polarizability: 15.442876 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%