1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 284414
• Molecular Formular: C8H13Cl2N5
• Molecular Mass: 250.12832
• Monoisotopic Mass: 249.0548008
• SMILES: n1(ncc(c1)N)Cc1cn(nc1)C.Cl.Cl
• Canonical SMILES: Nc1cnn(c1)Cc1cnn(c1)C.Cl.Cl
• InChI: InChI=1S/C8H11N5.2ClH/c1-12-4-7(2-10-12)5-13-6-8(9)3-11-13;;/h2-4,6H,5,9H2,1H3;2*1H
• InChIKey: BKYDZHYDAPEUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-amine dihydrochloride
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD11052938
• PubChem SID: 180669945
• PubChem CID: 45156275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27560368
• LogD (pH = 7.4): -0.27548838
• Log P: -0.27548692
• Molar Refractivity: 73.1778 cm^3
• Polarizability: 18.212698 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.455

Product Information

• Purity: 95%