4-propyl-1H-pyrazol-1-ol

• ChemBase ID: 799889
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(ncc(c1)CCC)O
• Canonical SMILES: CCCc1cnn(c1)O
• InChI: InChI=1S/C6H10N2O/c1-2-3-6-4-7-8(9)5-6/h4-5,9H,2-3H2,1H3
• InChIKey: ZGWGIHHTYVESHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-1H-pyrazol-1-ol
• IUPAC Traditional name: 4-propylpyrazol-1-ol
• Synonyms: 4-propyl-1H-pyrazol-1-ol

Database IDs

• CAS Number: 1211596-89-2

CALCULATED PROPERTIES

• Acid pKa: 9.784702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0076584
• LogD (pH = 7.4): 1.0059037
• Log P: 1.0076835
• Molar Refractivity: 46.0725 cm^3
• Polarizability: 13.201561 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%