4-[(4-methyl-1H-pyrazol-1-yl)methyl]aniline

• ChemBase ID: 272860
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ncc(c1)C)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1ncc(c1)C
• InChI: InChI=1S/C11H13N3/c1-9-6-13-14(7-9)8-10-2-4-11(12)5-3-10/h2-7H,8,12H2,1H3
• InChIKey: QWPPDCVKEZUYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(4-methylpyrazol-1-yl)methyl]aniline
• Synonyms: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]aniline

Database IDs

• MDL Number: MFCD12763842
• PubChem SID: 164328770
• PubChem CID: 51889972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7674049
• LogD (pH = 7.4): 1.8095101
• Log P: 1.8100744
• Molar Refractivity: 69.3156 cm^3
• Polarizability: 21.397486 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%