3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 266041
• Molecular Formular: C13H18Cl2N4
• Molecular Mass: 301.21482
• Monoisotopic Mass: 300.09085196
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=N)N)ccc1.Cl.Cl
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C13H16N4.2ClH/c1-9-6-10(2)17(16-9)8-11-4-3-5-12(7-11)13(14)15;;/h3-7H,8H2,1-2H3,(H3,14,15);2*1H
• InChIKey: RQDDJDSCBJGOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzenecarboximidamide dihydrochloride
• Synonyms: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD14705834
• PubChem SID: 164321951
• PubChem CID: 47002495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0408164
• LogD (pH = 7.4): -1.0287343
• Log P: 1.376979
• Molar Refractivity: 90.9877 cm^3
• Polarizability: 25.70501 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%