1,3-bis(1,3-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 263153
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c1(n(nc(c1)C)C)NC(=O)Nc1n(nc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Nc1cc(nn1C)C
• InChI: InChI=1S/C11H16N6O/c1-7-5-9(16(3)14-7)12-11(18)13-10-6-8(2)15-17(10)4/h5-6H,1-4H3,(H2,12,13,18)
• InChIKey: YKPQIDOCNCFFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1,3-dimethyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1,3-bis(2,5-dimethylpyrazol-3-yl)urea
• Synonyms: 1,3-bis(1,3-dimethyl-1H-pyrazol-5-yl)urea

Database IDs

• MDL Number: MFCD13195989
• PubChem SID: 164319063
• PubChem CID: 45792257

CALCULATED PROPERTIES

• Acid pKa: 11.875305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41457608
• LogD (pH = 7.4): 0.41566968
• Log P: 0.41569763
• Molar Refractivity: 91.5492 cm^3
• Polarizability: 24.806011 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.314

Product Information

• Purity: 95%