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

• ChemBase ID: 279969
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: n1(nc(cc1N)c1occc1)c1c(Cl)cccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1Cl)c1ccco1
• InChI: InChI=1S/C13H10ClN3O/c14-9-4-1-2-5-11(9)17-13(15)8-10(16-17)12-6-3-7-18-12/h1-8H,15H2
• InChIKey: ZZYKNFVKWDKBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445136
• PubChem SID: 164335879
• PubChem CID: 16228553

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0167952
• Log P: 3.0167964
• Molar Refractivity: 70.3333 cm^3
• Polarizability: 28.24325 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.016703

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.694

Product Information

• Purity: 95%