[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium

C₂₀H₁₉BrCl₂N₅O₂+ — CID 153030082

About [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium

[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium (PubChem CID 153030082) has the molecular formula C₂₀H₁₉BrCl₂N₅O₂+ and a molecular weight of 512.22 g/mol. Its IUPAC name is [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium.

Molecular Properties

• Compound Name: [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
• PubChem CID: 153030082
• Molecular Formula: C₂₀H₁₉BrCl₂N₅O₂+
• Molecular Weight: 512.22 g/mol
• Exact Mass: 510.01
• IUPAC Name: [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1[ClH+]
• InChI: InChI=1S/C20H18BrCl2N5O2/c1-10(2)25-19(29)13-8-12(22)7-11(3)17(13)26-20(30)15-9-16(21)27-28(15)18-14(23)5-4-6-24-18/h4-10,23H,1-3H3,(H-,25,26,29,30)/p+1
• InChIKey: VDQIPFRLZGWAOH-UHFFFAOYSA-O
• XLogP: 4.08
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.22
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?

The IUPAC name of [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium (CID 153030082) is [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium.

What is the SMILES notation for [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?

The canonical SMILES for [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium is Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1[ClH+].

What is the InChIKey of [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?

The InChIKey is VDQIPFRLZGWAOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18BrCl2N5O2/c1-10(2)25-19(29)13-8-12(22)7-11(3)17(13)26-20(30)15-9-16(21)27-28(15)18-14(23)5-4-6-24-18/h4-10,23H,1-3H3,(H-,25,26,29,30)/p+1.

What are the key properties of [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?

[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium has a molecular weight of 512.22 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium is sourced from PubChem (CID 153030082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153030082 — identifiers, structure, computed properties (public domain)

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