1-[(4-methylphenyl)methyl]-1H-pyrazol-5-amine dihydrochloride

• ChemBase ID: 259830
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: n1(c(ccn1)N)Cc1ccc(cc1)C.Cl.Cl
• Canonical SMILES: Cc1ccc(cc1)Cn1nccc1N.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c1-9-2-4-10(5-3-9)8-14-11(12)6-7-13-14;;/h2-7H,8,12H2,1H3;2*1H
• InChIKey: PHQVHGVCNRHPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-1H-pyrazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-[(4-methylphenyl)methyl]pyrazol-3-amine dihydrochloride
• Synonyms: 1-[(4-methylphenyl)methyl]-1H-pyrazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD12197045
• PubChem SID: 164315740
• PubChem CID: 45791456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.895969
• LogD (pH = 7.4): 1.8993225
• Log P: 1.8993654
• Molar Refractivity: 68.5689 cm^3
• Polarizability: 21.392319 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%