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

• ChemBase ID: 256182
• Molecular Formular: C10H10IN3
• Molecular Mass: 299.11097
• Monoisotopic Mass: 298.99194534
• SMILES: c1(n(nc(c1I)C)c1ccccc1)N
• Canonical SMILES: Cc1nn(c(c1I)N)c1ccccc1
• InChI: InChI=1S/C10H10IN3/c1-7-9(11)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,12H2,1H3
• InChIKey: PCHBEBCDMAJLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686793
• PubChem SID: 164312092
• PubChem CID: 25313296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3767195
• LogD (pH = 7.4): 2.379706
• Log P: 2.379744
• Molar Refractivity: 66.3274 cm^3
• Polarizability: 25.386385 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.603

Product Information

• Purity: 95%