2-(4-chlorophenyl)-2-(1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 235951
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(nccc1)C(c1ccc(cc1)Cl)CN
• Canonical SMILES: NCC(n1cccn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClN3/c12-10-4-2-9(3-5-10)11(8-13)15-7-1-6-14-15/h1-7,11H,8,13H2
• InChIKey: VRLSQDSJKPKWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(pyrazol-1-yl)ethanamine
• Synonyms: 2-(4-chlorophenyl)-2-(1H-pyrazol-1-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD16062104
• PubChem SID: 164291861
• PubChem CID: 61615916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9257778
• LogD (pH = 7.4): 0.349627
• Log P: 1.992407
• Molar Refractivity: 71.9988 cm^3
• Polarizability: 23.715199 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%