2-(5-methyl-1H-pyrazol-4-yl)aniline

• ChemBase ID: 258446
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(c2c(N)cccc2)c([nH]nc1)C
• Canonical SMILES: Nc1ccccc1c1cn[nH]c1C
• InChI: InChI=1S/C10H11N3/c1-7-9(6-12-13-7)8-4-2-3-5-10(8)11/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: ZHXWZWAXBVIKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857809
• PubChem SID: 164314356
• PubChem CID: 39870586

CALCULATED PROPERTIES

• Acid pKa: 14.602336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2897654
• LogD (pH = 7.4): 1.2952205
• Log P: 1.2952906
• Molar Refractivity: 54.7317 cm^3
• Polarizability: 21.03206 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%