1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene

C28H31ClF3N5O3 — CID 143257535

About 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene

1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene (PubChem CID 143257535) has the molecular formula C28H31ClF3N5O3 and a molecular weight of 578.04 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene
• PubChem CID: 143257535
• Molecular Formula: C28H31ClF3N5O3
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.21
• IUPAC Name: 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene
• SMILES: C/C(=N\C#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.CCC(CC)Oc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C16H16ClN5O.C12H15F3O2/c1-11(19-10-18)22-9-14(21-8-2-3-15(21)23)16(20-22)12-4-6-13(17)7-5-12;1-3-9(4-2)16-10-5-7-11(8-6-10)17-12(13,14)15/h4-7,14H,2-3,8-9H2,1H3;5-9H,3-4H2,1-2H3/b19-11+
• InChIKey: FZCGMBILMICKTI-YLFUTEQJSA-N
• XLogP: 6.40
• TPSA: 90.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	6.40
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 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene?

The IUPAC name of 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene (CID 143257535) is 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene.

What is the SMILES notation for 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene?

The canonical SMILES for 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene is C/C(=N\C#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.CCC(CC)Oc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene?

The InChIKey is FZCGMBILMICKTI-YLFUTEQJSA-N. The full InChI is InChI=1S/C16H16ClN5O.C12H15F3O2/c1-11(19-10-18)22-9-14(21-8-2-3-15(21)23)16(20-22)12-4-6-13(17)7-5-12;1-3-9(4-2)16-10-5-7-11(8-6-10)17-12(13,14)15/h4-7,14H,2-3,8-9H2,1H3;5-9H,3-4H2,1-2H3/b19-11+;.

What are the key properties of 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene?

1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene has a molecular weight of 578.04 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]ethylidenecyanamide;1-pentan-3-yloxy-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 143257535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).