1-[(2,6-dichlorophenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 257295
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: n1(c(ccn1)N)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cn1nccc1N)Cl
• InChI: InChI=1S/C10H9Cl2N3/c11-8-2-1-3-9(12)7(8)6-15-10(13)4-5-14-15/h1-5H,6,13H2
• InChIKey: RBBUZPGMZQSXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(2,6-dichlorobenzyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08271844
• PubChem SID: 164313205
• PubChem CID: 7131921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5906441
• LogD (pH = 7.4): 2.5939906
• Log P: 2.5940335
• Molar Refractivity: 73.1373 cm^3
• Polarizability: 23.408262 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.666

Product Information

• Purity: 95%