4-(propan-2-yloxy)-3-(1H-pyrazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 30202
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(OC(C)C)ccc(c1)C=O)Cn1nccc1
• Canonical SMILES: O=Cc1ccc(c(c1)Cn1cccn1)OC(C)C
• InChI: InChI=1S/C14H16N2O2/c1-11(2)18-14-5-4-12(10-17)8-13(14)9-16-7-3-6-15-16/h3-8,10-11H,9H2,1-2H3
• InChIKey: IPISKFFBJGWHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)-3-(1H-pyrazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-isopropoxy-3-(pyrazol-1-ylmethyl)benzaldehyde
• Synonyms: 4-Isopropoxy-3-pyrazol-1-ylmethyl-benzaldehyde

Database IDs

• MDL Number: MFCD03180288
• PubChem SID: 160993509
• PubChem CID: 25766918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.45367
• LogD (pH = 7.4): 2.4537916
• Log P: 2.453793
• Molar Refractivity: 81.7886 cm^3
• Polarizability: 26.582489 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false