1,3-bis[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 272987
• Molecular Formular: C15H24N6O
• Molecular Mass: 304.39066
• Monoisotopic Mass: 304.20115942
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)Nc1n(ncc1)CC(C)C
• Canonical SMILES: CC(Cn1nccc1NC(=O)Nc1ccnn1CC(C)C)C
• InChI: InChI=1S/C15H24N6O/c1-11(2)9-20-13(5-7-16-20)18-15(22)19-14-6-8-17-21(14)10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H2,18,19,22)
• InChIKey: NLKMNVNUPYWBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1,3-bis[2-(2-methylpropyl)pyrazol-3-yl]urea
• Synonyms: 1,3-bis[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

Database IDs

• MDL Number: MFCD18483235
• PubChem SID: 164328897
• PubChem CID: 52908243

CALCULATED PROPERTIES

• Acid pKa: 11.864194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6414356
• LogD (pH = 7.4): 2.641548
• Log P: 2.6415637
• Molar Refractivity: 109.8546 cm^3
• Polarizability: 32.293545 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%