[[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide

C25H22ClF3N6O4 — CID 11505046

About [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide

[[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide (PubChem CID 11505046) has the molecular formula C25H22ClF3N6O4 and a molecular weight of 562.94 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide.

Molecular Properties

• Compound Name: [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide
• PubChem CID: 11505046
• Molecular Formula: C25H22ClF3N6O4
• Molecular Weight: 562.94 g/mol
• Exact Mass: 562.13
• IUPAC Name: [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide
• SMILES: N#C/N=C(\N1CC(Oc2ccc(OC(F)(F)F)cc2)C1)N1CC(N2CCOCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C25H22ClF3N6O4/c26-17-3-1-16(2-4-17)23-21(34-9-10-37-14-22(34)36)13-35(32-23)24(31-15-30)33-11-20(12-33)38-18-5-7-19(8-6-18)39-25(27,28)29/h1-8,20-21H,9-14H2/b31-24+
• InChIKey: JELCCWWEUDFGBH-QFMPWRQOSA-N
• XLogP: 3.09
• TPSA: 102.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.94
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide?

The IUPAC name of [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide (CID 11505046) is [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide.

What is the SMILES notation for [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide?

The canonical SMILES for [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide is N#C/N=C(\N1CC(Oc2ccc(OC(F)(F)F)cc2)C1)N1CC(N2CCOCC2=O)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide?

The InChIKey is JELCCWWEUDFGBH-QFMPWRQOSA-N. The full InChI is InChI=1S/C25H22ClF3N6O4/c26-17-3-1-16(2-4-17)23-21(34-9-10-37-14-22(34)36)13-35(32-23)24(31-15-30)33-11-20(12-33)38-18-5-7-19(8-6-18)39-25(27,28)29/h1-8,20-21H,9-14H2/b31-24+.

What are the key properties of [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide?

[[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide has a molecular weight of 562.94 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-chlorophenyl)-4-(3-oxomorpholin-4-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide is sourced from PubChem (CID 11505046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).