1-[(4-bromophenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 249817
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1(c(ccn1)N)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1nccc1N
• InChI: InChI=1S/C10H10BrN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2
• InChIKey: VBGXXWGGAZDXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(4-bromobenzyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD03596771
• PubChem SID: 164305727
• PubChem CID: 4962710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1513004
• LogD (pH = 7.4): 2.1546538
• Log P: 2.1546967
• Molar Refractivity: 71.1505 cm^3
• Polarizability: 22.40373 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%