3-[(4-bromo-1H-pyrazol-1-yl)methyl]aniline

• ChemBase ID: 118111
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1(ncc(c1)Br)Cc1cc(N)ccc1
• Canonical SMILES: Brc1cnn(c1)Cc1cccc(c1)N
• InChI: InChI=1S/C10H10BrN3/c11-9-5-13-14(7-9)6-8-2-1-3-10(12)4-8/h1-5,7H,6,12H2
• InChIKey: BXTGPJCVSUEYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromo-1H-pyrazol-1-yl)methyl]aniline
• IUPAC Traditional name: 3-[(4-bromopyrazol-1-yl)methyl]aniline
• Synonyms: 3-((4-bromo-1H-pyrazol-1-yl)methyl)aniline; 3-Pyrazol-1-ylmethyl-phenylamine

Database IDs

• MDL Number: MFCD03422541
• PubChem SID: 162089678
• PubChem CID: 7019300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0535479
• LogD (pH = 7.4): 2.0652544
• Log P: 2.0654056
• Molar Refractivity: 71.8972 cm^3
• Polarizability: 22.41872 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.832

Product Information

• Purity: 95+%