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

• ChemBase ID: 57103
• Molecular Formular: C10H8Cl3N3
• Molecular Mass: 276.54962
• Monoisotopic Mass: 274.97838031
• SMILES: n1(cc(c(n1)N)Cl)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Cl)Cn1nc(c(c1)Cl)N
• InChI: InChI=1S/C10H8Cl3N3/c11-7-2-1-6(3-8(7)12)4-16-5-9(13)10(14)15-16/h1-3,5H,4H2,(H2,14,15)
• InChIKey: NRHGKJPPKPFQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422543
• PubChem SID: 162061866
• PubChem CID: 7019301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.702261
• LogD (pH = 7.4): 3.7032323
• Log P: 3.7032447
• Molar Refractivity: 79.0023 cm^3
• Polarizability: 25.397282 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.360136

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false