3-methyl-1-phenyl-5-(piperidin-1-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 233355
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1(c(c(c(n1)C)C=O)N1CCCCC1)c1ccccc1
• Canonical SMILES: O=Cc1c(C)nn(c1N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-13-15(12-20)16(18-10-6-3-7-11-18)19(17-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
• InChIKey: MWITZAFBANDFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-5-(piperidin-1-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-methyl-1-phenyl-5-(piperidin-1-yl)pyrazole-4-carbaldehyde
• Synonyms: 3-methyl-1-phenyl-5-piperidin-1-yl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 5499-70-7
• MDL Number: MFCD01124432
• PubChem SID: 164289265
• PubChem CID: 700843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9487338
• LogD (pH = 7.4): 2.9506137
• Log P: 2.9506378
• Molar Refractivity: 81.4191 cm^3
• Polarizability: 30.685022 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.769

Product Information

• Purity: 95%