3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 11656
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(nc(cc1C)C)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(cc1C)C)C=O
• InChI: InChI=1S/C14H16N2O2/c1-10-6-11(2)16(15-10)8-13-7-12(9-17)4-5-14(13)18-3/h4-7,9H,8H2,1-3H3
• InChIKey: XEUFDSHRBLJIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde; 3-(3,5-Dimethyl-pyrazol-1-ylmethyl)-4-methoxy-benzaldehyde

Database IDs

• CAS Number: 436086-91-8
• MDL Number: MFCD01114925
• PubChem SID: 160974963
• PubChem CID: 708263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0085793
• LogD (pH = 7.4): 2.0113068
• Log P: 2.0113416
• Molar Refractivity: 82.3624 cm^3
• Polarizability: 26.424492 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%