2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 57590
• Molecular Formular: C7H12BrN3
• Molecular Mass: 218.09428
• Monoisotopic Mass: 217.0214594
• SMILES: n1(c(c(c(n1)C)Br)C)CCN
• Canonical SMILES: NCCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C7H12BrN3/c1-5-7(8)6(2)11(10-5)4-3-9/h3-4,9H2,1-2H3
• InChIKey: KPBFPJMTSMYSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 562815-07-0
• MDL Number: MFCD04968764
• PubChem SID: 162062353
• PubChem CID: 19616349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2969122
• LogD (pH = 7.4): -1.4697791
• Log P: 0.70380616
• Molar Refractivity: 60.2752 cm^3
• Polarizability: 18.64604 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false