1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazol-3-amine

• ChemBase ID: 247537
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nc(cc1C)N)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(cc1C)N
• InChI: InChI=1S/C12H15N3/c1-8-4-9(2)6-11(5-8)15-10(3)7-12(13)14-15/h4-7H,1-3H3,(H2,13,14)
• InChIKey: TUNQMGFBBLTUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-5-methylpyrazol-3-amine
• Synonyms: 1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16845351
• PubChem SID: 164303447
• PubChem CID: 62680008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0436022
• LogD (pH = 7.4): 3.0509062
• Log P: 3.051
• Molar Refractivity: 64.6657 cm^3
• Polarizability: 23.84814 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%