4-(1H-1,3-benzodiazol-2-yl)-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 253046
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: c1(c2nc3c([nH]2)cccc3)c(n(nc1)C)N
• Canonical SMILES: Cn1ncc(c1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H11N5/c1-16-10(12)7(6-13-16)11-14-8-4-2-3-5-9(8)15-11/h2-6H,12H2,1H3,(H,14,15)
• InChIKey: UOKZBKZOSOVCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-2-methylpyrazol-3-amine
• Synonyms: 4-(1H-benzimidazol-2-yl)-1-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 88105-09-3
• MDL Number: MFCD08691316
• PubChem SID: 164308956
• PubChem CID: 10171351

CALCULATED PROPERTIES

• Acid pKa: 10.974043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91261816
• LogD (pH = 7.4): 0.9715863
• Log P: 0.9724994
• Molar Refractivity: 82.9272 cm^3
• Polarizability: 24.639843 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.54

Product Information

• Purity: 95%