1-[1-(2,5-dichlorophenyl)ethyl]-1H-pyrazol-5-amine

• ChemBase ID: 235034
• Molecular Formular: C11H11Cl2N3
• Molecular Mass: 256.13114
• Monoisotopic Mass: 255.03300273
• SMILES: n1(c(ccn1)N)C(c1c(ccc(c1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C(n1nccc1N)C)Cl
• InChI: InChI=1S/C11H11Cl2N3/c1-7(16-11(14)4-5-15-16)9-6-8(12)2-3-10(9)13/h2-7H,14H2,1H3
• InChIKey: UNKGHVUVENUSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,5-dichlorophenyl)ethyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[1-(2,5-dichlorophenyl)ethyl]pyrazol-3-amine
• Synonyms: 1-[1-(2,5-dichlorophenyl)ethyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09732895
• PubChem SID: 164290944
• PubChem CID: 16786152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0074337
• LogD (pH = 7.4): 3.0105684
• Log P: 3.0106084
• Molar Refractivity: 77.5561 cm^3
• Polarizability: 25.230389 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%