3-methyl-1-phenyl-1H-pyrazol-5-amine dihydrochloride

• ChemBase ID: 271594
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: n1(c(cc(n1)C)N)c1ccccc1.Cl.Cl
• Canonical SMILES: Cc1nn(c(c1)N)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9;;/h2-7H,11H2,1H3;2*1H
• InChIKey: OTVAWGYLEFOURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977151
• PubChem SID: 164327504
• PubChem CID: 50988323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4389985
• LogD (pH = 7.4): 1.450649
• Log P: 1.4507996
• Molar Refractivity: 52.9649 cm^3
• Polarizability: 20.319653 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%