4-iodo-1-(propan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 256185
• Molecular Formular: C6H10IN3
• Molecular Mass: 251.06817
• Monoisotopic Mass: 250.99194534
• SMILES: c1(n(ncc1I)C(C)C)N
• Canonical SMILES: CC(n1ncc(c1N)I)C
• InChI: InChI=1S/C6H10IN3/c1-4(2)10-6(8)5(7)3-9-10/h3-4H,8H2,1-2H3
• InChIKey: LFFPVWQSLURSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-iodo-2-isopropylpyrazol-3-amine
• Synonyms: 4-iodo-1-isopropyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09863458
• PubChem SID: 164312095
• PubChem CID: 25324162

CALCULATED PROPERTIES

• Molar Refractivity: 61.445 cm^3
• Polarizability: 19.009539 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3631004
• LogD (pH = 7.4): 1.3637896
• Log P: 1.3637984

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%