2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride

C16H7BrCl4N4O2 — CID 175324112

About 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride

2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride (PubChem CID 175324112) has the molecular formula C16H7BrCl4N4O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride.

Molecular Properties

• Compound Name: 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride
• PubChem CID: 175324112
• Molecular Formula: C16H7BrCl4N4O2
• Molecular Weight: 508.97 g/mol
• Exact Mass: 505.85
• IUPAC Name: 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride
• SMILES: O=C(Cl)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C16H7BrCl4N4O2/c17-12-6-11(25(24-12)15-9(19)2-1-3-22-15)16(27)23-13-8(14(21)26)4-7(18)5-10(13)20/h1-6H,(H,23,27)
• InChIKey: VXYTZZHCGQVUCE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride (CID 175324112) is 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride.

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

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

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

The InChIKey is VXYTZZHCGQVUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrCl4N4O2/c17-12-6-11(25(24-12)15-9(19)2-1-3-22-15)16(27)23-13-8(14(21)26)4-7(18)5-10(13)20/h1-6H,(H,23,27).

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

2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride has a molecular weight of 508.97 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride is sourced from PubChem (CID 175324112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).