1-[(3-methylphenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 255407
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1(c(ccn1)N)Cc1cc(ccc1)C.Cl
• Canonical SMILES: Cc1cccc(c1)Cn1nccc1N.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-9-3-2-4-10(7-9)8-14-11(12)5-6-13-14;/h2-7H,8,12H2,1H3;1H
• InChIKey: GKLLWKYWOZLEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971563
• PubChem SID: 164311317
• PubChem CID: 42937514

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: 21.392572 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%