3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide

C16H10BrCl3N6O2 — CID 10141961

About 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide

3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide (PubChem CID 10141961) has the molecular formula C16H10BrCl3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide
• PubChem CID: 10141961
• Molecular Formula: C16H10BrCl3N6O2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 501.91
• IUPAC Name: 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide
• SMILES: CNC(=O)c1cc(Cl)nc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C16H10BrCl3N6O2/c1-21-15(27)7-5-11(19)23-13(20)12(7)24-16(28)9-6-10(17)25-26(9)14-8(18)3-2-4-22-14/h2-6H,1H3,(H,21,27)(H,24,28)
• InChIKey: CVAPINKEPQWOTN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide?

The IUPAC name of 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide (CID 10141961) is 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide.

What is the SMILES notation for 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide?

The canonical SMILES for 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide is CNC(=O)c1cc(Cl)nc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide?

The InChIKey is CVAPINKEPQWOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl3N6O2/c1-21-15(27)7-5-11(19)23-13(20)12(7)24-16(28)9-6-10(17)25-26(9)14-8(18)3-2-4-22-14/h2-6H,1H3,(H,21,27)(H,24,28).

What are the key properties of 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide?

3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 10141961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).