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

• ChemBase ID: 229649
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: n1(c2nc3c([nH]2)cccc3)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H11N5/c1-7-6-10(12)16(15-7)11-13-8-4-2-3-5-9(8)14-11/h2-6H,12H2,1H3,(H,13,14)
• InChIKey: NTNMPDQKBQRDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02347722
• PubChem SID: 164285559
• PubChem CID: 3402637

CALCULATED PROPERTIES

• Acid pKa: 13.34219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3535421
• LogD (pH = 7.4): 1.4203804
• Log P: 1.4213077
• Molar Refractivity: 61.3487 cm^3
• Polarizability: 23.944445 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%