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

• ChemBase ID: 76000
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1ccc(n1C)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C10H11N3/c1-13-10(5-6-12-13)8-3-2-4-9(11)7-8/h2-7H,11H2,1H3
• InChIKey: KEYWGUASUNFUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)aniline
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)aniline
• Synonyms: 3-(1-methyl-1H-pyrazol-5-yl)aniline; 3-(1-Methyl-1H-pyrazol-5-yl)aniline 97%

Database IDs

• CAS Number: 910037-08-0
• MDL Number: MFCD09702400
• PubChem SID: 162040918
• PubChem CID: 24229626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1276057
• LogD (pH = 7.4): 1.1392559
• Log P: 1.1394064
• Molar Refractivity: 64.6755 cm^3
• Polarizability: 21.023252 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%