4-(1-methyl-1H-pyrazol-3-yl)aniline

• ChemBase ID: 54227
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1c(ccn1C)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C10H11N3/c1-13-7-6-10(12-13)8-2-4-9(11)5-3-8/h2-7H,11H2,1H3
• InChIKey: WEFJHPBVOKVCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-3-yl)aniline
• IUPAC Traditional name: 4-(1-methylpyrazol-3-yl)aniline
• Synonyms: 4-(1-Methyl-1H-pyrazol-3-yl)-phenylamine; 4-(1-methyl-1H-pyrazol-3-yl)aniline; 1-Methyl-3-(4-aminophenyl)-1H-pyrazole; 4-(1-Methyl-1H-pyrazol-3-yl)aniline 97%

Database IDs

• CAS Number: 916766-82-0
• MDL Number: MFCD03407387
• PubChem SID: 162058990
• PubChem CID: 18526375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6005765
• LogD (pH = 7.4): 1.6051964
• Log P: 1.6052556
• Molar Refractivity: 64.426 cm^3
• Polarizability: 21.02569 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-132.5°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%