1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 16941
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(c(n(nc1C)CC)C)C=O
• Canonical SMILES: O=Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C8H12N2O/c1-4-10-7(3)8(5-11)6(2)9-10/h5H,4H2,1-3H3
• InChIKey: NDKOKWXOWTVYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-ethyl-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde; 3,5-Dimethyl-1-ethyl-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 701911-46-8
• MDL Number: MFCD02253752
• PubChem SID: 160980248
• PubChem CID: 3157461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8006654
• LogD (pH = 7.4): 0.8013391
• Log P: 0.8013477
• Molar Refractivity: 56.0352 cm^3
• Polarizability: 16.169966 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.064

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%