1-[(3,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-amine

• ChemBase ID: 122267
• Molecular Formular: C11H11Cl2N3
• Molecular Mass: 256.13114
• Monoisotopic Mass: 255.03300273
• SMILES: n1(nc(cc1C)N)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1nn(c(c1)C)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H11Cl2N3/c1-7-4-11(14)15-16(7)6-8-2-3-9(12)10(13)5-8/h2-5H,6H2,1H3,(H2,14,15)
• InChIKey: UCJCICNZPSJNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-amine
• Synonyms: 1-(3,4-dichlorobenzyl)-5-methyl-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216620
• PubChem CID: 7017726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.282144
• LogD (pH = 7.4): 3.298548
• Log P: 3.2987611
• Molar Refractivity: 79.3472 cm^3
• Polarizability: 25.17701 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true