2-(1-methyl-1H-pyrazol-5-yl)aniline

• ChemBase ID: 54226
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nccc1c1ccccc1N)C
• Canonical SMILES: Nc1ccccc1c1ccnn1C
• InChI: InChI=1S/C10H11N3/c1-13-10(6-7-12-13)8-4-2-3-5-9(8)11/h2-7H,11H2,1H3
• InChIKey: XSFTVAAOCDRZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-5-yl)aniline
• IUPAC Traditional name: 2-(2-methylpyrazol-3-yl)aniline
• Synonyms: 2-(2-Methyl-2H-pyrazol-3-yl)-phenylamine

Database IDs

• MDL Number: MFCD11845689
• PubChem SID: 162058989
• PubChem CID: 13924406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1315877
• LogD (pH = 7.4): 1.1393071
• Log P: 1.1394064
• Molar Refractivity: 64.6755 cm^3
• Polarizability: 21.022621 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%