3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 306982
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(c(c(n1)CC)C)N)c1ccccc1
• Canonical SMILES: CCc1nn(c(c1C)N)c1ccccc1
• InChI: InChI=1S/C12H15N3/c1-3-11-9(2)12(13)15(14-11)10-7-5-4-6-8-10/h4-8H,3,13H2,1-2H3
• InChIKey: HCFCJMAWRYDNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-ethyl-4-methyl-2-phenylpyrazol-3-amine
• Synonyms: 3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 91642-97-6
• MDL Number: MFCD02050081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6560032
• LogD (pH = 7.4): 2.6646454
• Log P: 2.6647568
• Molar Refractivity: 62.633 cm^3
• Polarizability: 23.93175 Å^3
• Polar Surface Area: 43.84 Å^2