N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide

C27H28ClF3N6O3 — CID 143257508

About N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide

N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide (PubChem CID 143257508) has the molecular formula C27H28ClF3N6O3 and a molecular weight of 577.01 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide
• PubChem CID: 143257508
• Molecular Formula: C27H28ClF3N6O3
• Molecular Weight: 577.01 g/mol
• Exact Mass: 576.19
• IUPAC Name: N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide
• SMILES: CCCN(C(=O)CC)C1CN(/C(=N/C#N)N2CC(Oc3ccc(OC(F)(F)F)cc3)C2)N=C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H28ClF3N6O3/c1-3-13-36(24(38)4-2)23-16-37(34-25(23)18-5-7-19(28)8-6-18)26(33-17-32)35-14-22(15-35)39-20-9-11-21(12-10-20)40-27(29,30)31/h5-12,22-23H,3-4,13-16H2,1-2H3/b33-26+
• InChIKey: SHJZJAXOCYLRJV-MHTZHOPKSA-N
• XLogP: 4.88
• TPSA: 93.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.01
LogP ≤ 5	4.88
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 N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide?

The IUPAC name of N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide (CID 143257508) is N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide.

What is the SMILES notation for N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide?

The canonical SMILES for N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide is CCCN(C(=O)CC)C1CN(/C(=N/C#N)N2CC(Oc3ccc(OC(F)(F)F)cc3)C2)N=C1c1ccc(Cl)cc1.

What is the InChIKey of N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide?

The InChIKey is SHJZJAXOCYLRJV-MHTZHOPKSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3/c1-3-13-36(24(38)4-2)23-16-37(34-25(23)18-5-7-19(28)8-6-18)26(33-17-32)35-14-22(15-35)39-20-9-11-21(12-10-20)40-27(29,30)31/h5-12,22-23H,3-4,13-16H2,1-2H3/b33-26+.

What are the key properties of N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide?

N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide has a molecular weight of 577.01 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-2-[N-cyano-C-[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]carbonimidoyl]-3,4-dihydropyrazol-4-yl]-N-propylpropanamide is sourced from PubChem (CID 143257508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).