N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide

C28H25Cl3N4O4 — CID 20765006

About N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide

N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide (PubChem CID 20765006) has the molecular formula C28H25Cl3N4O4 and a molecular weight of 587.89 g/mol. Its IUPAC name is N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide
• PubChem CID: 20765006
• Molecular Formula: C28H25Cl3N4O4
• Molecular Weight: 587.89 g/mol
• Exact Mass: 586.09
• IUPAC Name: N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide
• SMILES: CCN(C(=O)C1OC12C=CC(C)=CC2C)c1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1
• InChI: InChI=1S/C28H25Cl3N4O4/c1-4-34(27(38)25-28(39-25)9-8-15(2)10-16(28)3)19-7-5-6-17(11-19)26(37)32-22-14-23(36)35(33-22)24-20(30)12-18(29)13-21(24)31/h5-13,16,25H,4,14H2,1-3H3,(H,32,33,37)
• InChIKey: RGYIBAHEVCBSLQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.89
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide?

The IUPAC name of N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide (CID 20765006) is N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide.

What is the SMILES notation for N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide?

The canonical SMILES for N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide is CCN(C(=O)C1OC12C=CC(C)=CC2C)c1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1.

What is the InChIKey of N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide?

The InChIKey is RGYIBAHEVCBSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N4O4/c1-4-34(27(38)25-28(39-25)9-8-15(2)10-16(28)3)19-7-5-6-17(11-19)26(37)32-22-14-23(36)35(33-22)24-20(30)12-18(29)13-21(24)31/h5-13,16,25H,4,14H2,1-3H3,(H,32,33,37).

What are the key properties of N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide?

N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide has a molecular weight of 587.89 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide is sourced from PubChem (CID 20765006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).