3-(1H-pyrazol-3-yl)pyridine

• ChemBase ID: 58103
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: [nH]1ccc(n1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1n[nH]cc1
• InChI: InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
• InChIKey: JJLMOUMOJSUSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-3-yl)pyridine; 3-(1H-pyrazol-5-yl)pyridine
• IUPAC Traditional name: 3-(1H-pyrazol-3-yl)pyridine; 3-(2H-pyrazol-3-yl)pyridine
• Synonyms: 3-(1H-Pyrazol-3-yl)pyridine; 3-(1H-Pyrazol-3-yl)pyridine; 3-(1H-pyrazol-5-yl)pyridine

Database IDs

• CAS Number: 45887-08-9
• MDL Number: MFCD03407951; MFCD09860595
• PubChem SID: 162062866
• PubChem CID: 7074967

CALCULATED PROPERTIES

• Acid pKa: 14.639061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0738797
• LogD (pH = 7.4): 1.092588
• Log P: 1.092833
• Molar Refractivity: 42.3527 cm^3
• Polarizability: 17.220673 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H7N3

DETAILS

Sigma Aldrich - CBR00102

Other Notes
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Legal Information
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