methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate

C20H16Br3ClN6O4 — CID 46865100

About methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate

methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate (PubChem CID 46865100) has the molecular formula C20H16Br3ClN6O4 and a molecular weight of 679.55 g/mol. Its IUPAC name is methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate
• PubChem CID: 46865100
• Molecular Formula: C20H16Br3ClN6O4
• Molecular Weight: 679.55 g/mol
• Exact Mass: 675.85
• IUPAC Name: methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate
• SMILES: CCN(NC(=O)OC)C(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H16Br3ClN6O4/c1-3-29(28-20(33)34-2)19(32)11-7-10(21)8-12(22)16(11)26-18(31)14-9-15(23)27-30(14)17-13(24)5-4-6-25-17/h4-9H,3H2,1-2H3,(H,26,31)(H,28,33)
• InChIKey: RYICNEMTMSZLOX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.55
LogP ≤ 5	5.19
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 methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate?

The IUPAC name of methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate (CID 46865100) is methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate.

What is the SMILES notation for methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate?

The canonical SMILES for methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate is CCN(NC(=O)OC)C(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate?

The InChIKey is RYICNEMTMSZLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br3ClN6O4/c1-3-29(28-20(33)34-2)19(32)11-7-10(21)8-12(22)16(11)26-18(31)14-9-15(23)27-30(14)17-13(24)5-4-6-25-17/h4-9H,3H2,1-2H3,(H,26,31)(H,28,33).

What are the key properties of methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate?

methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate has a molecular weight of 679.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate is sourced from PubChem (CID 46865100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).