3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide

C20H16BrClN6O5 — CID 58202420

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide (PubChem CID 58202420) has the molecular formula C20H16BrClN6O5 and a molecular weight of 535.74 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
• PubChem CID: 58202420
• Molecular Formula: C20H16BrClN6O5
• Molecular Weight: 535.74 g/mol
• Exact Mass: 534.01
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
• SMILES: CC(=O)CNC(=O)c1cc([N+](=O)[O-])cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H16BrClN6O5/c1-10-6-12(28(32)33)7-13(19(30)24-9-11(2)29)17(10)25-20(31)15-8-16(21)26-27(15)18-14(22)4-3-5-23-18/h3-8H,9H2,1-2H3,(H,24,30)(H,25,31)
• InChIKey: IVXJPQFPKKPIDW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 149.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide (CID 58202420) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide is CC(=O)CNC(=O)c1cc([N+](=O)[O-])cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

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

The InChIKey is IVXJPQFPKKPIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN6O5/c1-10-6-12(28(32)33)7-13(19(30)24-9-11(2)29)17(10)25-20(31)15-8-16(21)26-27(15)18-14(22)4-3-5-23-18/h3-8H,9H2,1-2H3,(H,24,30)(H,25,31).

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

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 535.74 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58202420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).