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

• ChemBase ID: 799537
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: [nH]1nc(c(c1)C=O)CCC
• Canonical SMILES: CCCc1n[nH]cc1C=O
• InChI: InChI=1S/C7H10N2O/c1-2-3-7-6(5-10)4-8-9-7/h4-5H,2-3H2,1H3,(H,8,9)
• InChIKey: NIWZBRGCLHKEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-propyl-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-propyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 681260-23-1

CALCULATED PROPERTIES

• Acid pKa: 11.429838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2661756
• LogD (pH = 7.4): 1.2663637
• Log P: 1.2664068
• Molar Refractivity: 40.1488 cm^3
• Polarizability: 14.489259 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%