[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]dimethylamine

• ChemBase ID: 34902
• Molecular Formular: C9H16BrN3
• Molecular Mass: 246.14744
• Monoisotopic Mass: 245.05275953
• SMILES: n1(nc(c(c1C)Br)C)CCN(C)C
• Canonical SMILES: CN(CCn1nc(c(c1C)Br)C)C
• InChI: InChI=1S/C9H16BrN3/c1-7-9(10)8(2)13(11-7)6-5-12(3)4/h5-6H2,1-4H3
• InChIKey: LKVMCOCERDLAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]dimethylamine
• Synonyms: N-[2-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,N-dimethylamine; 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-N,N-dimethylethanamine

Database IDs

• CAS Number: 1170132-58-7
• MDL Number: MFCD12027156
• PubChem SID: 160998209
• PubChem CID: 25219565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4679543
• LogD (pH = 7.4): 0.2527023
• Log P: 1.5194346
• Molar Refractivity: 70.3445 cm^3
• Polarizability: 22.274035 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false