5-methoxy-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 267561
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(n(nc1C(C)C)C)OC)C=O
• Canonical SMILES: O=Cc1c(nn(c1OC)C)C(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)8-7(5-12)9(13-4)11(3)10-8/h5-6H,1-4H3
• InChIKey: HYDMAORXQDQKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-isopropyl-5-methoxy-1-methylpyrazole-4-carbaldehyde
• Synonyms: 5-methoxy-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD17167118
• PubChem SID: 164323471
• PubChem CID: 23337901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4199136
• LogD (pH = 7.4): 1.4201176
• Log P: 1.4201202
• Molar Refractivity: 61.0548 cm^3
• Polarizability: 18.78775 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.18

Product Information

• Purity: 95%