3-(furan-2-yl)-1H-pyrazole

• ChemBase ID: 58102
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: [nH]1ccc(n1)c1ccco1
• Canonical SMILES: [nH]1ccc(n1)c1ccco1
• InChI: InChI=1S/C7H6N2O/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H,(H,8,9)
• InChIKey: XHTWJTDNZKWQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(furan-2-yl)-1H-pyrazole
• Synonyms: 3-(2-Furyl)-1H-pyrazole; 3-(Fur-2-yl)-1H-pyrazole; 3-(furan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 32332-98-2
• MDL Number: MFCD01859936; MFCD00973923
• PubChem SID: 162062865
• PubChem CID: 818920

CALCULATED PROPERTIES

• Acid pKa: 14.057949
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3707412
• LogD (pH = 7.4): 1.3707514
• Log P: 1.3707521
• Molar Refractivity: 36.9005 cm^3
• Polarizability: 14.963969 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.725

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%