1H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride

• ChemBase ID: 61013
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: c12c(CCC1)n[nH]c2.Cl
• Canonical SMILES: C1Cc2c(C1)c[nH]n2.Cl
• InChI: InChI=1S/C6H8N2.ClH/c1-2-5-4-7-8-6(5)3-1;/h4H,1-3H2,(H,7,8);1H
• InChIKey: KYVKQPXIUOSMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride; 2H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride
• IUPAC Traditional name: 1H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride; 2H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride
• Synonyms: 1,4,5,6-Tetrahydrocyclopenta[c]pyrazole hydrochloride; 2,4,5,6-Tetrahydrocyclopenta[ c]pyrazole hydrochloride; 1,4,5,6-Tetrahydrocyclopenta[c]pyrazole hydrochloride

Database IDs

• CAS Number: 2214-03-1
• MDL Number: MFCD22199248; MFCD11983586
• PubChem SID: 162026754
• PubChem CID: 53398963

CALCULATED PROPERTIES

• Acid pKa: 15.584605
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0488286
• LogD (pH = 7.4): 1.0492042
• Log P: 1.049209
• Molar Refractivity: 32.6581 cm^3
• Polarizability: 11.772012 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C6H9ClN2

DETAILS

Sigma Aldrich - CBR01038

Analysis Note
may contain up to 1 eq HCl
Other Notes
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Legal Information
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