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

• ChemBase ID: 228943
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: n1(c(c(c(n1)C)C=O)N1CCCC1)c1ccccc1
• Canonical SMILES: O=Cc1c(C)nn(c1N1CCCC1)c1ccccc1
• InChI: InChI=1S/C15H17N3O/c1-12-14(11-19)15(17-9-5-6-10-17)18(16-12)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3
• InChIKey: MXZAONCKLBCRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03948118
• PubChem SID: 164284853
• PubChem CID: 2387934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5041652
• LogD (pH = 7.4): 2.506045
• Log P: 2.5060692
• Molar Refractivity: 76.8181 cm^3
• Polarizability: 28.841 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%