4-(1-methyl-1H-pyrazol-5-yl)aniline

• ChemBase ID: 54228
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nccc1c1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)c1ccnn1C
• InChI: InChI=1S/C10H11N3/c1-13-10(6-7-12-13)8-2-4-9(11)5-3-8/h2-7H,11H2,1H3
• InChIKey: MWLQEHGVMZEGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-5-yl)aniline
• IUPAC Traditional name: 4-(2-methylpyrazol-3-yl)aniline
• Synonyms: 4-(2-Methyl-2H-pyrazol-3-yl)-phenylamine

Database IDs

• MDL Number: MFCD11845690
• PubChem SID: 162058991
• PubChem CID: 50998938

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1239018
• LogD (pH = 7.4): 1.1392077
• Log P: 1.1394064
• Molar Refractivity: 64.6755 cm^3
• Polarizability: 21.018534 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%