1-(4-chloro-3-methylphenoxymethyl)-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 122287
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: n1(nc(c(c1C)N)C)COc1cc(c(cc1)Cl)C
• Canonical SMILES: Cc1cc(ccc1Cl)OCn1nc(c(c1C)N)C
• InChI: InChI=1S/C13H16ClN3O/c1-8-6-11(4-5-12(8)14)18-7-17-10(3)13(15)9(2)16-17/h4-6H,7,15H2,1-3H3
• InChIKey: NXNRBAPYAGRIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylphenoxymethyl)-3,5-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(4-chloro-3-methylphenoxymethyl)-3,5-dimethylpyrazol-4-amine
• Synonyms: 1-((4-chloro-3-methylphenoxy)methyl)-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216640
• PubChem CID: 7017261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.774168
• LogD (pH = 7.4): 2.774721
• Log P: 2.774728
• Molar Refractivity: 84.6107 cm^3
• Polarizability: 27.542122 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true