3-(furan-2-yl)-1-(3-nitrophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 276703
• Molecular Formular: C13H10N4O3
• Molecular Mass: 270.2435
• Monoisotopic Mass: 270.0752902
• SMILES: n1(nc(cc1N)c1occc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)n1nc(cc1N)c1ccco1
• InChI: InChI=1S/C13H10N4O3/c14-13-8-11(12-5-2-6-20-12)15-16(13)9-3-1-4-10(7-9)17(18)19/h1-8H,14H2
• InChIKey: JXKGEXJMGJYKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-(3-nitrophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(furan-2-yl)-2-(3-nitrophenyl)pyrazol-3-amine
• Synonyms: 3-(furan-2-yl)-1-(3-nitrophenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12577180
• PubChem SID: 164332613
• PubChem CID: 43381463

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3526397
• LogD (pH = 7.4): 2.3527348
• Log P: 2.352736
• Molar Refractivity: 72.8532 cm^3
• Polarizability: 28.225698 Å^3
• Polar Surface Area: 102.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%