5-phenyl-1H-pyrazol-4-amine hydrate dihydrochloride

• ChemBase ID: 310265
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: c1(c(cn[nH]1)N)c1ccccc1.Cl.Cl.O
• Canonical SMILES: Nc1cn[nH]c1c1ccccc1.O.Cl.Cl
• InChI: InChI=1S/C9H9N3.2ClH.H2O/c10-8-6-11-12-9(8)7-4-2-1-3-5-7;;;/h1-6H,10H2,(H,11,12);2*1H;1H2
• InChIKey: BXTHUTBCIIUNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-pyrazol-4-amine hydrate dihydrochloride
• IUPAC Traditional name: 3-phenyl-2H-pyrazol-4-amine hydrate dihydrochloride
• Synonyms: 5-phenyl-1H-pyrazol-4-amine dihydrochloride hydrate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0156904
• LogD (pH = 7.4): 1.0157298
• Log P: 1.0157304
• Molar Refractivity: 49.4595 cm^3
• Polarizability: 19.250994 Å^3
• Polar Surface Area: 54.7 Å^2