1-(3-chloro-2-methylphenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 35328
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(c(cc(n1)C)N)c1c(c(Cl)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)N)c1cccc(c1C)Cl
• InChI: InChI=1S/C11H12ClN3/c1-7-6-11(13)15(14-7)10-5-3-4-9(12)8(10)2/h3-6H,13H2,1-2H3
• InChIKey: VGSFUVVFIWXSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylphenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-amine
• Synonyms: 1-(3-Chloro-2-methylphenyl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06496622
• PubChem SID: 160998635
• PubChem CID: 4739590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5565484
• LogD (pH = 7.4): 2.5681162
• Log P: 2.5682657
• Molar Refractivity: 62.8109 cm^3
• Polarizability: 23.925425 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false