3-(adamantan-1-yl)-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 248859
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C12(c3n[nH]c(c3)C=O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=Cc1[nH]nc(c1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H18N2O/c17-8-12-4-13(16-15-12)14-5-9-1-10(6-14)3-11(2-9)7-14/h4,8-11H,1-3,5-7H2,(H,15,16)
• InChIKey: WJWMHABTLFVRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 5-(adamantan-1-yl)-2H-pyrazole-3-carbaldehyde
• Synonyms: 3-(adamantan-1-yl)-1H-pyrazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD18064471
• PubChem SID: 164304769
• PubChem CID: 62111502

CALCULATED PROPERTIES

• Acid pKa: 10.050225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.644346
• LogD (pH = 7.4): 2.6434777
• Log P: 2.6444254
• Molar Refractivity: 66.543 cm^3
• Polarizability: 25.186695 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 4.49

Product Information

• Purity: 95%