3-(furan-2-yl)-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 35089
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(cc(n[nH]1)c1occc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C8H8N4O2/c9-10-8(13)6-4-5(11-12-6)7-2-1-3-14-7/h1-4H,9H2,(H,10,13)(H,11,12)
• InChIKey: WDPPKVUTTXCXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-(furan-2-yl)-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-(furan-2-yl)-1H-pyrazole-5-carbohydrazide; 3-(2-Furyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD01913925
• PubChem SID: 160998396
• PubChem CID: 3649375

CALCULATED PROPERTIES

• Acid pKa: 8.496275
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.15634592
• LogD (pH = 7.4): -0.18771377
• Log P: -0.15508214
• Molar Refractivity: 50.3405 cm^3
• Polarizability: 19.253351 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.886

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%