1-tert-butyl-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 312092
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)N
• Canonical SMILES: Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C13H17N3/c1-13(2,3)16-12(14)11(9-15-16)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
• InChIKey: KVEBAUKFSAFDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 664966-72-7
• MDL Number: MFCD06135648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3612883
• LogD (pH = 7.4): 2.3626387
• Log P: 2.3626559
• Molar Refractivity: 77.8569 cm^3
• Polarizability: 26.564959 Å^3
• Polar Surface Area: 43.84 Å^2