N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide

C20H16BrCl2N5O4S — CID 139371190

About N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide

N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide (PubChem CID 139371190) has the molecular formula C20H16BrCl2N5O4S and a molecular weight of 573.26 g/mol. Its IUPAC name is N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
• PubChem CID: 139371190
• Molecular Formula: C20H16BrCl2N5O4S
• Molecular Weight: 573.26 g/mol
• Exact Mass: 570.95
• IUPAC Name: N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
• SMILES: CONC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H16BrCl2N5O4S/c1-31-27-19(29)12-5-10(22)6-13(21)17(12)25-20(30)15-7-16(32-11-8-33-9-11)26-28(15)18-14(23)3-2-4-24-18/h2-7,11H,8-9H2,1H3,(H,25,30)(H,27,29)
• InChIKey: FMFDVOQYFFLKCJ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 107.37 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	573.26
LogP ≤ 5	4.37
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 N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

The IUPAC name of N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide (CID 139371190) is N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide.

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

The canonical SMILES for N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide is CONC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(OC2CSC2)nn1-c1ncccc1Cl.

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

The InChIKey is FMFDVOQYFFLKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2N5O4S/c1-31-27-19(29)12-5-10(22)6-13(21)17(12)25-20(30)15-7-16(32-11-8-33-9-11)26-28(15)18-14(23)3-2-4-24-18/h2-7,11H,8-9H2,1H3,(H,25,30)(H,27,29).

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

N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide has a molecular weight of 573.26 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide is sourced from PubChem (CID 139371190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).