1,3-bis(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 273707
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c1(n(nc(c1)C)C(C)(C)C)NC(=O)Nc1n(nc(c1)C)C(C)(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C(C)(C)C)C)Nc1cc(nn1C(C)(C)C)C
• InChI: InChI=1S/C17H28N6O/c1-11-9-13(22(20-11)16(3,4)5)18-15(24)19-14-10-12(2)21-23(14)17(6,7)8/h9-10H,1-8H3,(H2,18,19,24)
• InChIKey: MZMGGWDKFUZFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1,3-bis(2-tert-butyl-5-methylpyrazol-3-yl)urea
• Synonyms: 1,3-bis(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)urea

Database IDs

• MDL Number: MFCD18785542
• PubChem SID: 164329617
• PubChem CID: 52908341

CALCULATED PROPERTIES

• Acid pKa: 11.827296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5226986
• LogD (pH = 7.4): 2.5235898
• Log P: 2.523617
• Molar Refractivity: 119.1604 cm^3
• Polarizability: 35.809616 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%