2-(1H-pyrazol-1-ylmethyl)aniline

• ChemBase ID: 256696
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nccc1)Cc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Cn1cccn1
• InChI: InChI=1S/C10H11N3/c11-10-5-2-1-4-9(10)8-13-7-3-6-12-13/h1-7H,8,11H2
• InChIKey: OSQOHYYOWHKCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)aniline
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)aniline
• Synonyms: 2-(1H-pyrazol-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD08572198
• PubChem SID: 164312606
• PubChem CID: 16640601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2877799
• LogD (pH = 7.4): 1.2965401
• Log P: 1.296653
• Molar Refractivity: 64.2744 cm^3
• Polarizability: 19.633186 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%