1-{[4-(dimethylamino)phenyl]methyl}-1H-pyrazol-5-amine

• ChemBase ID: 249289
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n1(c(ccn1)N)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)Cn1nccc1N)C
• InChI: InChI=1S/C12H16N4/c1-15(2)11-5-3-10(4-6-11)9-16-12(13)7-8-14-16/h3-8H,9,13H2,1-2H3
• InChIKey: NURZXYPEYWICFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(dimethylamino)phenyl]methyl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-{[4-(dimethylamino)phenyl]methyl}pyrazol-3-amine
• Synonyms: 1-[4-(dimethylamino)benzyl]-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3524-27-4
• MDL Number: MFCD03596778
• PubChem SID: 164305199
• PubChem CID: 4962253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3712316
• LogD (pH = 7.4): 1.4922142
• Log P: 1.4939879
• Molar Refractivity: 77.9563 cm^3
• Polarizability: 24.446089 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%