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

• ChemBase ID: 231534
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: n1(c(cc(n1)C)N)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Cc1nn(c(c1)N)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H9Cl2N3/c1-6-4-10(13)15(14-6)7-2-3-8(11)9(12)5-7/h2-5H,13H2,1H3
• InChIKey: GZPXDQVNWLLCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-5-methylpyrazol-3-amine
• Synonyms: 2-(3,4-Dichloro-phenyl)-5-methyl-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 76606-68-3
• MDL Number: MFCD03970014
• PubChem SID: 164287444
• PubChem CID: 2402142

CALCULATED PROPERTIES

• Log P: 2.6588888
• Molar Refractivity: 62.5745 cm^3
• Polarizability: 24.073341 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6471012
• LogD (pH = 7.4): 2.6587386

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.253

Product Information

• Purity: 95%