(4-bromo-1-ethyl-1H-pyrazol-5-yl)methanamine

• ChemBase ID: 31350
• Molecular Formular: C6H10BrN3
• Molecular Mass: 204.0677
• Monoisotopic Mass: 203.00580934
• SMILES: c1(n(ncc1Br)CC)CN
• Canonical SMILES: NCc1c(Br)cnn1CC
• InChI: InChI=1S/C6H10BrN3/c1-2-10-6(3-8)5(7)4-9-10/h4H,2-3,8H2,1H3
• InChIKey: BTUXJKUWEKBRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1-ethyl-1H-pyrazol-5-yl)methanamine
• IUPAC Traditional name: (4-bromo-2-ethylpyrazol-3-yl)methanamine
• Synonyms: C-(4-Bromo-2-ethyl-2H-pyrazol-3-yl)-methylamine

Database IDs

• MDL Number: MFCD04969715
• PubChem SID: 160994657
• PubChem CID: 7017558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1627166
• LogD (pH = 7.4): -0.59099865
• Log P: 0.57243603
• Molar Refractivity: 55.6837 cm^3
• Polarizability: 16.978472 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