2-[5-amino-3-(3-chlorophenyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 255944
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1n(c(cc1c1cc(Cl)ccc1)N)CCO
• Canonical SMILES: OCCn1nc(cc1N)c1cccc(c1)Cl
• InChI: InChI=1S/C11H12ClN3O/c12-9-3-1-2-8(6-9)10-7-11(13)15(14-10)4-5-16/h1-3,6-7,16H,4-5,13H2
• InChIKey: LLLFIKCYZCLASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-amino-3-(3-chlorophenyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]ethanol
• Synonyms: 2-[5-amino-3-(3-chlorophenyl)-1H-pyrazol-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD08444995
• PubChem SID: 164311854
• PubChem CID: 16228420

CALCULATED PROPERTIES

• Acid pKa: 15.393479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6056024
• LogD (pH = 7.4): 1.6084528
• Log P: 1.6084893
• Molar Refractivity: 74.7764 cm^3
• Polarizability: 25.300035 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%