methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate

C22H20BrCl2N7O5 — CID 59286918

About methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate

methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate (PubChem CID 59286918) has the molecular formula C22H20BrCl2N7O5 and a molecular weight of 613.26 g/mol. Its IUPAC name is methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate
• PubChem CID: 59286918
• Molecular Formula: C22H20BrCl2N7O5
• Molecular Weight: 613.26 g/mol
• Exact Mass: 611.01
• IUPAC Name: methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate
• SMILES: COC(=O)N(NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(=O)N(C)C
• InChI: InChI=1S/C22H20BrCl2N7O5/c1-11-8-12(24)9-13(19(33)29-32(22(36)37-4)21(35)30(2)3)17(11)27-20(34)15-10-16(23)28-31(15)18-14(25)6-5-7-26-18/h5-10H,1-4H3,(H,27,34)(H,29,33)
• InChIKey: ZSWUZCIXHFZIEK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.26
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate?

The IUPAC name of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate (CID 59286918) is methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate.

What is the SMILES notation for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate?

The canonical SMILES for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate is COC(=O)N(NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(=O)N(C)C.

What is the InChIKey of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate?

The InChIKey is ZSWUZCIXHFZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2N7O5/c1-11-8-12(24)9-13(19(33)29-32(22(36)37-4)21(35)30(2)3)17(11)27-20(34)15-10-16(23)28-31(15)18-14(25)6-5-7-26-18/h5-10H,1-4H3,(H,27,34)(H,29,33).

What are the key properties of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate?

methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate has a molecular weight of 613.26 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate is sourced from PubChem (CID 59286918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).