4-chloro-1-(prop-2-yn-1-yl)-1H-pyrazole

• ChemBase ID: 272354
• Molecular Formular: C6H5ClN2
• Molecular Mass: 140.5703
• Monoisotopic Mass: 140.01412585
• SMILES: n1n(cc(c1)Cl)CC#C
• Canonical SMILES: Clc1cn(nc1)CC#C
• InChI: InChI=1S/C6H5ClN2/c1-2-3-9-5-6(7)4-8-9/h1,4-5H,3H2
• InChIKey: ADZNTQDIKOAPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(prop-2-yn-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-(prop-2-yn-1-yl)pyrazole
• Synonyms: 4-chloro-1-(prop-2-yn-1-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD14638461
• PubChem SID: 164328264
• PubChem CID: 50988852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2332222
• LogD (pH = 7.4): 1.2332335
• Log P: 1.2332336
• Molar Refractivity: 47.3464 cm^3
• Polarizability: 13.488132 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.163

Product Information

• Purity: 95%