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

• ChemBase ID: 34901
• Molecular Formular: C10H18BrN3
• Molecular Mass: 260.17402
• Monoisotopic Mass: 259.06840959
• SMILES: n1n(c(c(c1C)Br)C)CCCN(C)C
• Canonical SMILES: CN(CCCn1nc(c(c1C)Br)C)C
• InChI: InChI=1S/C10H18BrN3/c1-8-10(11)9(2)14(12-8)7-5-6-13(3)4/h5-7H2,1-4H3
• InChIKey: QMHKOKILDBXDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027155
• PubChem SID: 160998208
• PubChem CID: 21859704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8367196
• LogD (pH = 7.4): -0.65921736
• Log P: 1.5793942
• Molar Refractivity: 75.2099 cm^3
• Polarizability: 24.094004 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false