2-(4-bromo-1-methyl-1H-pyrazol-5-yl)ethan-1-amine

• ChemBase ID: 78152
• Molecular Formular: C6H10BrN3
• Molecular Mass: 204.0677
• Monoisotopic Mass: 203.00580934
• SMILES: n1(c(c(cn1)Br)CCN)C
• Canonical SMILES: Cn1ncc(c1CCN)Br
• InChI: InChI=1S/C6H10BrN3/c1-10-6(2-3-8)5(7)4-9-10/h4H,2-3,8H2,1H3
• InChIKey: YYLDZUQDENGWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1-methyl-1H-pyrazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-bromo-2-methylpyrazol-3-yl)ethanamine
• Synonyms: 2-(4-Bromo-1-methyl-1H-pyrazol-5-yl)ethylamine; 5-(Aminoethyl)-4-bromo-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 1017788-72-5
• MDL Number: MFCD08449281
• PubChem SID: 162042967
• PubChem CID: 51341933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7296755
• LogD (pH = 7.4): -1.9619972
• Log P: 0.2755878
• Molar Refractivity: 55.8005 cm^3
• Polarizability: 16.910221 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold