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

• ChemBase ID: 31420
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(n(ncc1C)C)C=O
• Canonical SMILES: O=Cc1c(C)cnn1C
• InChI: InChI=1S/C6H8N2O/c1-5-3-7-8(2)6(5)4-9/h3-4H,1-2H3
• InChIKey: LGRBNVXIPYCEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 2,4-dimethylpyrazole-3-carbaldehyde
• Synonyms: 1,4-dimethyl-1H-pyrazole-5-carbaldehyde; 2,4-Dimethyl-2H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 1171645-70-7
• MDL Number: MFCD11506567
• PubChem SID: 160994727
• PubChem CID: 20718558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54701763
• LogD (pH = 7.4): 0.54703057
• Log P: 0.54703075
• Molar Refractivity: 46.4641 cm^3
• Polarizability: 12.582007 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false