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

• ChemBase ID: 91882
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1c(c2cc(ccc2)N)ccn1C
• Canonical SMILES: Nc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C10H11N3/c1-13-6-5-10(12-13)8-3-2-4-9(11)7-8/h2-7H,11H2,1H3
• InChIKey: ZRXOZSROZJGRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-3-yl)aniline
• IUPAC Traditional name: 3-(1-methylpyrazol-3-yl)aniline
• Synonyms: 3-(3-Aminophenyl)-1-methyl-1H-pyrazole; 3-(1-Methyl-1H-pyrazol-3-yl)aniline

Database IDs

• CAS Number: 175202-37-6
• MDL Number: MFCD00084885
• PubChem SID: 162078580
• PubChem CID: 2735396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5969285
• LogD (pH = 7.4): 1.6051497
• Log P: 1.6052556
• Molar Refractivity: 64.426 cm^3
• Polarizability: 21.03069 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%