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

• ChemBase ID: 26819
• Molecular Formular: C12H13Cl2N3
• Molecular Mass: 270.15772
• Monoisotopic Mass: 269.04865279
• SMILES: n1(nc(c(c1C)N)C)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H13Cl2N3/c1-7-12(15)8(2)17(16-7)6-9-3-4-10(13)11(14)5-9/h3-5H,6,15H2,1-2H3
• InChIKey: STOVJCULYZBBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02055621
• PubChem SID: 160990126
• PubChem CID: 535964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8347573
• LogD (pH = 7.4): 2.8356624
• Log P: 2.8356738
• Molar Refractivity: 83.6252 cm^3
• Polarizability: 26.93981 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false