1-(3-chlorophenyl)-4-(3-methyl-1-phenyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase ID: 154760
• Molecular Formular: C21H21ClN4O
• Molecular Mass: 380.87064
• Monoisotopic Mass: 380.14038899
• SMILES: Cc1cc(n(n1)c1ccccc1)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C21H21ClN4O/c1-16-14-20(26(23-16)18-7-3-2-4-8-18)21(27)25-12-10-24(11-13-25)19-9-5-6-17(22)15-19/h2-9,14-15H,10-13H2,1H3
• InChIKey: NPHPNBGYPKBDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-(3-methyl-1-phenyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-(5-methyl-2-phenylpyrazole-3-carbonyl)piperazine
• Synonyms: [4-(3-Chlorophenyl)-1-piperazinyl](3-methyl-1-phenyl-1H-pyrazol-5-yl)-methanone; 1-(3-Chlorophenyl)-4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbonyl)piperazine; XRP44X

Database IDs

• CAS Number: 729605-21-4
• MDL Number: MFCD12828749
• PubChem SID: 162248898
• PubChem CID: 10339779

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.7506156
• LogD (pH = 7.4): 3.7507112
• Log P: 3.7507124
• Molar Refractivity: 109.1139 cm^3
• Polarizability: 41.238125 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H21ClN4O

DETAILS

Sigma Aldrich - X3129

Biochem/physiol Actions
XRP44X is a Ras-Net (Elk-3) pathway inhibitor; tubulin polymerization inhibitor Colchicine binding site.