5-chloro-1H-pyrazole

• ChemBase ID: 293066
• Molecular Formular: C3H3ClN2
• Molecular Mass: 102.52232
• Monoisotopic Mass: 101.99847579
• SMILES: Clc1ccn[nH]1
• Canonical SMILES: Clc1ccn[nH]1
• InChI: InChI=1S/C3H3ClN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
• InChIKey: IJPFBRONCJOTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrazole
• IUPAC Traditional name: 3-chloro-2H-pyrazole
• Synonyms: 5-Chloro-1H-pyrazole

Database IDs

• CAS Number: 934758-92-6
• PubChem SID: 180678597
• PubChem CID: 6426710

CALCULATED PROPERTIES

• Acid pKa: 9.700389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.59639424
• LogD (pH = 7.4): 0.5943682
• Log P: 0.59648514
• Molar Refractivity: 24.5513 cm^3
• Polarizability: 9.097827 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%