2-(3-methyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 237996
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nc(cc1)C)c1c(N)cccc1
• Canonical SMILES: Cc1ccn(n1)c1ccccc1N
• InChI: InChI=1S/C10H11N3/c1-8-6-7-13(12-8)10-5-3-2-4-9(10)11/h2-7H,11H2,1H3
• InChIKey: QTXYOEUQPRCCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08699295
• PubChem SID: 164293906
• PubChem CID: 19626895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3380538
• LogD (pH = 7.4): 1.3612052
• Log P: 1.3615085
• Molar Refractivity: 53.7116 cm^3
• Polarizability: 20.324713 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%