1-(4-bromophenyl)-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 142637
• Molecular Formular: C15H12BrN3
• Molecular Mass: 314.17988
• Monoisotopic Mass: 313.0214594
• SMILES: c1ccc(cc1)c1cc(n(n1)c1ccc(cc1)Br)N
• Canonical SMILES: Brc1ccc(cc1)n1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C15H12BrN3/c16-12-6-8-13(9-7-12)19-15(17)10-14(18-19)11-4-2-1-3-5-11/h1-10H,17H2
• InChIKey: QCTCKFIPUHVCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-bromophenyl)-5-phenylpyrazol-3-amine
• Synonyms: 5-Amino-1-(4-bromophenyl)-3-phenyl-1H-pyrazole; 1-(4-BROMOPHENYL)-3-PHENYL-1H-PYRAZOL-5-AMINE; 5-氨基-1-(4-溴苯基)-3-苯基-1H-吡唑

Database IDs

• CAS Number: 72411-50-8
• MDL Number: MFCD04122799
• PubChem SID: 162236863
• PubChem CID: 4559490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1198554
• LogD (pH = 7.4): 4.12124
• Log P: 4.121258
• Molar Refractivity: 80.7604 cm^3
• Polarizability: 32.129436 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H12BrN3

DETAILS

Sigma Aldrich - 700126

Packaging
1, 5 g in glass bottle