3-(5-methyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 264511
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nccc1C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1nccc1C
• InChI: InChI=1S/C10H11N3/c1-8-5-6-12-13(8)10-4-2-3-9(11)7-10/h2-7H,11H2,1H3
• InChIKey: RFQSCEATLOFLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207486
• PubChem SID: 164320421
• PubChem CID: 43154912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3909866
• LogD (pH = 7.4): 1.42919
• Log P: 1.4296997
• Molar Refractivity: 54.2698 cm^3
• Polarizability: 20.326643 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%