N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2H-indazol-6-amine

• ChemBase ID: 269285
• Molecular Formular: C12H13N5
• Molecular Mass: 227.26512
• Monoisotopic Mass: 227.11709544
• SMILES: c12c(ccc(c1)NCc1cn(nc1)C)c[nH]n2
• Canonical SMILES: Cn1ncc(c1)CNc1ccc2c(c1)n[nH]c2
• InChI: InChI=1S/C12H13N5/c1-17-8-9(6-15-17)5-13-11-3-2-10-7-14-16-12(10)4-11/h2-4,6-8,13H,5H2,1H3,(H,14,16)
• InChIKey: YVWRTXMUXCAVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2H-indazol-6-amine
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-2H-indazol-6-amine
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2H-indazol-6-amine

Database IDs

• MDL Number: MFCD12565999
• PubChem SID: 164325195
• PubChem CID: 43229906

CALCULATED PROPERTIES

• Acid pKa: 14.331984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2767346
• LogD (pH = 7.4): 1.2778538
• Log P: 1.2778682
• Molar Refractivity: 79.5334 cm^3
• Polarizability: 25.786224 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%