[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid

C21H18Br3ClN6O4 — CID 89488386

About [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid

[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid (PubChem CID 89488386) has the molecular formula C21H18Br3ClN6O4 and a molecular weight of 693.58 g/mol. Its IUPAC name is [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid
• PubChem CID: 89488386
• Molecular Formula: C21H18Br3ClN6O4
• Molecular Weight: 693.58 g/mol
• Exact Mass: 689.86
• IUPAC Name: [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)N(CC)C(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H18Br3ClN6O4/c1-3-29(30(4-2)21(34)35)20(33)12-8-11(22)9-13(23)17(12)27-19(32)15-10-16(24)28-31(15)18-14(25)6-5-7-26-18/h5-10H,3-4H2,1-2H3,(H,27,32)(H,34,35)
• InChIKey: MQEIRDUPXBZEGB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid?

The IUPAC name of [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid (CID 89488386) is [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid.

What is the SMILES notation for [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid?

The canonical SMILES for [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid is CCN(C(=O)O)N(CC)C(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid?

The InChIKey is MQEIRDUPXBZEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br3ClN6O4/c1-3-29(30(4-2)21(34)35)20(33)12-8-11(22)9-13(23)17(12)27-19(32)15-10-16(24)28-31(15)18-14(25)6-5-7-26-18/h5-10H,3-4H2,1-2H3,(H,27,32)(H,34,35).

What are the key properties of [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid?

[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid has a molecular weight of 693.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid is sourced from PubChem (CID 89488386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).