1-(4-chlorophenyl)-3-(furan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 276973
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: n1n(c(cc1c1occc1)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(cc1N)c1ccco1
• InChI: InChI=1S/C13H10ClN3O/c14-9-3-5-10(6-4-9)17-13(15)8-11(16-17)12-2-1-7-18-12/h1-8H,15H2
• InChIKey: WCCFYIUYTAJWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(furan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-amine
• Synonyms: 1-(4-chlorophenyl)-3-(furan-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11979427
• PubChem SID: 164332883
• PubChem CID: 43381275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0166998
• LogD (pH = 7.4): 3.0167952
• Log P: 3.0167964
• Molar Refractivity: 70.3333 cm^3
• Polarizability: 28.217707 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.694

Product Information

• Purity: 95%