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

• ChemBase ID: 17821
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: c1(c(ccc(c1)Cn1cc(cn1)N)Cl)Cl
• Canonical SMILES: Nc1cnn(c1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H9Cl2N3/c11-9-2-1-7(3-10(9)12)5-15-6-8(13)4-14-15/h1-4,6H,5,13H2
• InChIKey: ZKDGSECMKLUWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]pyrazol-4-amine
• Synonyms: 1-(3,4-Dichloro-benzyl)-1H-pyrazol-4-ylamine

Database IDs

• MDL Number: MFCD02056382
• PubChem SID: 160981128
• PubChem CID: 594501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5047069
• LogD (pH = 7.4): 2.504742
• Log P: 2.5047424
• Molar Refractivity: 73.884 cm^3
• Polarizability: 23.429432 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