4-ethynyl-1-propyl-1H-pyrazole

• ChemBase ID: 235774
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: n1n(cc(C#C)c1)CCC
• Canonical SMILES: CCCn1cc(cn1)C#C
• InChI: InChI=1S/C8H10N2/c1-3-5-10-7-8(4-2)6-9-10/h2,6-7H,3,5H2,1H3
• InChIKey: IIIOFGJLACNCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17281918
• PubChem SID: 164291684
• PubChem CID: 63033310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4312469
• LogD (pH = 7.4): 1.4312712
• Log P: 1.4312716
• Molar Refractivity: 49.4063 cm^3
• Polarizability: 15.155639 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.585

Product Information

• Purity: 95%