ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate

C20H16BrCl3N6O4 — CID 59286902

About ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate

ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate (PubChem CID 59286902) has the molecular formula C20H16BrCl3N6O4 and a molecular weight of 590.65 g/mol. Its IUPAC name is ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate
• PubChem CID: 59286902
• Molecular Formula: C20H16BrCl3N6O4
• Molecular Weight: 590.65 g/mol
• Exact Mass: 587.95
• IUPAC Name: ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate
• SMILES: CCOC(=O)NN(C)C(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H16BrCl3N6O4/c1-3-34-20(33)28-29(2)19(32)11-7-10(22)8-13(24)16(11)26-18(31)14-9-15(21)27-30(14)17-12(23)5-4-6-25-17/h4-9H,3H2,1-2H3,(H,26,31)(H,28,33)
• InChIKey: MVGXDTRADCWGMI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate?

The IUPAC name of ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate (CID 59286902) is ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate.

What is the SMILES notation for ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate?

The canonical SMILES for ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate is CCOC(=O)NN(C)C(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate?

The InChIKey is MVGXDTRADCWGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl3N6O4/c1-3-34-20(33)28-29(2)19(32)11-7-10(22)8-13(24)16(11)26-18(31)14-9-15(21)27-30(14)17-12(23)5-4-6-25-17/h4-9H,3H2,1-2H3,(H,26,31)(H,28,33).

What are the key properties of ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate?

ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate has a molecular weight of 590.65 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate is sourced from PubChem (CID 59286902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).