3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide

C17H11Br3ClN5O3 — CID 141466648

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide (PubChem CID 141466648) has the molecular formula C17H11Br3ClN5O3 and a molecular weight of 608.47 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide
• PubChem CID: 141466648
• Molecular Formula: C17H11Br3ClN5O3
• Molecular Weight: 608.47 g/mol
• Exact Mass: 604.81
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide
• SMILES: CONC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C17H11Br3ClN5O3/c1-29-25-16(27)9-5-8(18)6-10(19)14(9)23-17(28)12-7-13(20)24-26(12)15-11(21)3-2-4-22-15/h2-7H,1H3,(H,23,28)(H,25,27)
• InChIKey: ZJLUVMUVFKFQOZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.47
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide (CID 141466648) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide is CONC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide?

The InChIKey is ZJLUVMUVFKFQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br3ClN5O3/c1-29-25-16(27)9-5-8(18)6-10(19)14(9)23-17(28)12-7-13(20)24-26(12)15-11(21)3-2-4-22-15/h2-7H,1H3,(H,23,28)(H,25,27).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 608.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 141466648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).