4-(2,5-dimethylphenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 115053
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(c2c(ccc(c2)C)C)c([nH]nc1C)N
• Canonical SMILES: Cc1ccc(c(c1)c1c(C)n[nH]c1N)C
• InChI: InChI=1S/C12H15N3/c1-7-4-5-8(2)10(6-7)11-9(3)14-15-12(11)13/h4-6H,1-3H3,(H3,13,14,15)
• InChIKey: VNYVWJORCPQSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylphenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(2,5-dimethylphenyl)-5-methyl-2H-pyrazol-3-amine
• Synonyms: 4-(2,5-dimethylphenyl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16652826
• PubChem SID: 162100029
• PubChem CID: 45496353

CALCULATED PROPERTIES

• Acid pKa: 14.873903
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3234823
• LogD (pH = 7.4): 2.342979
• Log P: 2.343233
• Molar Refractivity: 63.5092 cm^3
• Polarizability: 24.555574 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.081

Product Information

• Purity: 95+%