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

C25H22ClF3N6O3 — CID 11656829

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

[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide (PubChem CID 11656829) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide.

Molecular Properties

• Compound Name: [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide
• PubChem CID: 11656829
• Molecular Formula: C25H22ClF3N6O3
• Molecular Weight: 546.94 g/mol
• Exact Mass: 546.14
• IUPAC Name: [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-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(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C25H22ClF3N6O3/c26-17-5-3-16(4-6-17)23-21(34-11-1-2-22(34)36)14-35(32-23)24(31-15-30)33-12-20(13-33)37-18-7-9-19(10-8-18)38-25(27,28)29/h3-10,20-21H,1-2,11-14H2/b31-24+
• InChIKey: NJTVHRBBIOCYKV-QFMPWRQOSA-N
• XLogP: 3.85
• TPSA: 93.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.94
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide?

The IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide (CID 11656829) is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-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-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide?

The canonical SMILES for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-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(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.

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

The InChIKey is NJTVHRBBIOCYKV-QFMPWRQOSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c26-17-5-3-16(4-6-17)23-21(34-11-1-2-22(34)36)14-35(32-23)24(31-15-30)33-12-20(13-33)37-18-7-9-19(10-8-18)38-25(27,28)29/h3-10,20-21H,1-2,11-14H2/b31-24+.

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

[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide has a molecular weight of 546.94 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methylidene]cyanamide is sourced from PubChem (CID 11656829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).