N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C25H18BrCl3N6O4 — CID 71514344

About N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 71514344) has the molecular formula C25H18BrCl3N6O4 and a molecular weight of 652.72 g/mol. Its IUPAC name is N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 71514344
• Molecular Formula: C25H18BrCl3N6O4
• Molecular Weight: 652.72 g/mol
• Exact Mass: 649.96
• IUPAC Name: N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: O=C(CONC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)NCc1ccccc1
• InChI: InChI=1S/C25H18BrCl3N6O4/c26-20-11-19(35(33-20)23-17(28)7-4-8-30-23)25(38)32-22-16(9-15(27)10-18(22)29)24(37)34-39-13-21(36)31-12-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,31,36)(H,32,38)(H,34,37)
• InChIKey: QNLUHHWCONOJGV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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 N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 71514344) is N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is O=C(CONC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)NCc1ccccc1.

What is the InChIKey of N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is QNLUHHWCONOJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl3N6O4/c26-20-11-19(35(33-20)23-17(28)7-4-8-30-23)25(38)32-22-16(9-15(27)10-18(22)29)24(37)34-39-13-21(36)31-12-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,31,36)(H,32,38)(H,34,37).

What are the key properties of N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 652.72 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(benzylamino)-2-oxoethoxy]carbamoyl]-4,6-dichlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71514344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).