3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 256964
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(nc(cc1N)C(C)(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C14H19N3/c1-10-6-5-7-11(8-10)17-13(15)9-12(16-17)14(2,3)4/h5-9H,15H2,1-4H3
• InChIKey: YDYDGSYHOOCUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(3-methylphenyl)pyrazol-3-amine
• Synonyms: 3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 898537-77-4
• MDL Number: MFCD04115069
• PubChem SID: 164312874
• PubChem CID: 7016491

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.7579777
• LogD (pH = 7.4): 3.763684
• Log P: 3.7637575
• Molar Refractivity: 71.7085 cm^3
• Polarizability: 27.623436 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.507

Product Information

• Purity: 95%; 98%