3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide

C21H20BrClIN5O2 — CID 118496622

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide (PubChem CID 118496622) has the molecular formula C21H20BrClIN5O2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide
• PubChem CID: 118496622
• Molecular Formula: C21H20BrClIN5O2
• Molecular Weight: 616.69 g/mol
• Exact Mass: 614.95
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide
• SMILES: CCN(CC)C(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H20BrClIN5O2/c1-4-28(5-2)21(31)14-10-13(24)9-12(3)18(14)26-20(30)16-11-17(22)27-29(16)19-15(23)7-6-8-25-19/h6-11H,4-5H2,1-3H3,(H,26,30)
• InChIKey: QSKIVYWQDHZQEF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide (CID 118496622) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide is CCN(CC)C(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide?

The InChIKey is QSKIVYWQDHZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClIN5O2/c1-4-28(5-2)21(31)14-10-13(24)9-12(3)18(14)26-20(30)16-11-17(22)27-29(16)19-15(23)7-6-8-25-19/h6-11H,4-5H2,1-3H3,(H,26,30).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide has a molecular weight of 616.69 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 118496622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).