carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate

C19H10BrClF3N7O4 — CID 174563222

About carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate

carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate (PubChem CID 174563222) has the molecular formula C19H10BrClF3N7O4 and a molecular weight of 572.69 g/mol. Its IUPAC name is carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate
• PubChem CID: 174563222
• Molecular Formula: C19H10BrClF3N7O4
• Molecular Weight: 572.69 g/mol
• Exact Mass: 570.96
• IUPAC Name: carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate
• SMILES: NC(=O)OC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(Br)cc2cn[nH]c12
• InChI: InChI=1S/C19H10BrClF3N7O4/c20-8-4-7-6-27-29-13(7)12(17(33)35-18(25)34)14(8)28-16(32)10-5-11(19(22,23)24)30-31(10)15-9(21)2-1-3-26-15/h1-6H,(H2,25,34)(H,27,29)(H,28,32)
• InChIKey: QEWNVGBJQVEPNJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 157.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate?

The IUPAC name of carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate (CID 174563222) is carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate.

What is the SMILES notation for carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate?

The canonical SMILES for carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate is NC(=O)OC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(Br)cc2cn[nH]c12.

What is the InChIKey of carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate?

The InChIKey is QEWNVGBJQVEPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrClF3N7O4/c20-8-4-7-6-27-29-13(7)12(17(33)35-18(25)34)14(8)28-16(32)10-5-11(19(22,23)24)30-31(10)15-9(21)2-1-3-26-15/h1-6H,(H2,25,34)(H,27,29)(H,28,32).

What are the key properties of carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate?

carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate has a molecular weight of 572.69 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 5-bromo-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-indazole-7-carboxylate is sourced from PubChem (CID 174563222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).