1-(furan-2-carbonyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole

• ChemBase ID: 154893
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: c1ccc(cc1)C1CC(=NN1C(=O)c1ccco1)c1ccccc1
• Canonical SMILES: O=C(N1N=C(CC1c1ccccc1)c1ccccc1)c1ccco1
• InChI: InChI=1S/C20H16N2O2/c23-20(19-12-7-13-24-19)22-18(16-10-5-2-6-11-16)14-17(21-22)15-8-3-1-4-9-15/h1-13,18H,14H2
• InChIKey: VEIXLXIVAMCBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole
• IUPAC Traditional name: 1-(furan-2-carbonyl)-3,5-diphenyl-4,5-dihydropyrazole
• Synonyms: (4,5-Dihydro-3,5-diphenyl-1H-pyrazol-1-yl)-2-furanyl-methanone; Rhodblock 1a

Database IDs

• CAS Number: 701226-08-6
• MDL Number: MFCD04218836
• PubChem SID: 162249031
• PubChem CID: 2952118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8147767
• LogD (pH = 7.4): 3.8147845
• Log P: 3.8147845
• Molar Refractivity: 91.765 cm^3
• Polarizability: 34.72597 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

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-H413
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H16N2O2

DETAILS

Sigma Aldrich - R1783

Biochem/physiol Actions
Rhodblock 1a is an inhibitor of the Rho Kinase pathway.