1-propyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 30816
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1n(cc(c1)C=O)CCC
• Canonical SMILES: CCCn1cc(cn1)C=O
• InChI: InChI=1S/C7H10N2O/c1-2-3-9-5-7(6-10)4-8-9/h4-6H,2-3H2,1H3
• InChIKey: VGOOENCTKLBWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-propylpyrazole-4-carbaldehyde
• Synonyms: 1-Propyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03727244
• PubChem SID: 160994123
• PubChem CID: 4711792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9929179
• LogD (pH = 7.4): 0.9929383
• Log P: 0.9929386
• Molar Refractivity: 50.818 cm^3
• Polarizability: 14.488783 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%