1-benzyl-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 14819
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(c(cn1)C)N)Cc1ccccc1
• Canonical SMILES: Cc1cnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C11H13N3/c1-9-7-13-14(11(9)12)8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3
• InChIKey: SVINJSJPUAJVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-benzyl-4-methylpyrazol-3-amine
• Synonyms: 2-Benzyl-4-methyl-2H-pyrazol-3-ylamine; 1-benzyl-4-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3528-49-2
• MDL Number: MFCD04113969
• PubChem SID: 160978126
• PubChem CID: 649067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8952413
• LogD (pH = 7.4): 1.8993132
• Log P: 1.8993654
• Molar Refractivity: 68.5689 cm^3
• Polarizability: 21.392288 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false