3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C22H20Br2Cl2N6O4 — CID 71513222

About 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 71513222) has the molecular formula C22H20Br2Cl2N6O4 and a molecular weight of 663.15 g/mol. Its IUPAC name is 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 71513222
• Molecular Formula: C22H20Br2Cl2N6O4
• Molecular Weight: 663.15 g/mol
• Exact Mass: 659.93
• IUPAC Name: 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: CCC(ONC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(=O)N(C)C
• InChI: InChI=1S/C22H20Br2Cl2N6O4/c1-4-16(22(35)31(2)3)36-30-20(33)12-8-11(25)9-13(23)18(12)28-21(34)15-10-17(24)29-32(15)19-14(26)6-5-7-27-19/h5-10,16H,4H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: KQDBOPVFFTUOEF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.15
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 71513222) is 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CCC(ONC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(=O)N(C)C.

What is the InChIKey of 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is KQDBOPVFFTUOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2Cl2N6O4/c1-4-16(22(35)31(2)3)36-30-20(33)12-8-11(25)9-13(23)18(12)28-21(34)15-10-17(24)29-32(15)19-14(26)6-5-7-27-19/h5-10,16H,4H2,1-3H3,(H,28,34)(H,30,33).

What are the key properties of 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 663.15 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71513222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).