5-cyclopropyl-1H-pyrazole

• ChemBase ID: 71789
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: [nH]1c(ccn1)C1CC1
• Canonical SMILES: C1CC1c1ccn[nH]1
• InChI: InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)
• InChIKey: TXWDVWSJMDFNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1H-pyrazole; 3-cyclopropyl-1H-pyrazole
• IUPAC Traditional name: 3-cyclopropyl-2H-pyrazole; 3-cyclopropyl-1H-pyrazole
• Synonyms: 5-Cyclopropyl-1H-pyrazole; 3-cyclopropyl-1H-pyrazole

Database IDs

• CAS Number: 100114-57-6; 1071497-79-4
• MDL Number: MFCD06739298; MFCD04970938
• PubChem SID: 162037171
• PubChem CID: 7017816

CALCULATED PROPERTIES

• Acid pKa: 15.1537695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9003444
• LogD (pH = 7.4): 0.90075517
• Log P: 0.9007605
• Molar Refractivity: 32.0885 cm^3
• Polarizability: 11.849426 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.954

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%