4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 73626
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c2ccc(cc2)N)nc(C)cc1C
• Canonical SMILES: Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C11H13N3/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11/h3-7H,12H2,1-2H3
• InChIKey: BKLODFMZXGBJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)aniline
• Synonyms: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenylamine; 4-(3,5-Dimethyl-1H-pyrazol-1-yl)aniline

Database IDs

• CAS Number: 52708-32-4
• MDL Number: MFCD00661746
• PubChem SID: 162038545
• PubChem CID: 714550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4122001
• LogD (pH = 7.4): 1.5588362
• Log P: 1.5610698
• Molar Refractivity: 58.8613 cm^3
• Polarizability: 22.084743 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.916

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%