[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid

C18H13BrCl2N6O4 — CID 121248607

About [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid

[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid (PubChem CID 121248607) has the molecular formula C18H13BrCl2N6O4 and a molecular weight of 528.15 g/mol. Its IUPAC name is [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid.

Molecular Properties

• Compound Name: [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
• PubChem CID: 121248607
• Molecular Formula: C18H13BrCl2N6O4
• Molecular Weight: 528.15 g/mol
• Exact Mass: 525.96
• IUPAC Name: [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
• SMILES: Cc1cc(Cl)cc(C(=O)NNC(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C18H13BrCl2N6O4/c1-8-5-9(20)6-10(16(28)24-25-18(30)31)14(8)23-17(29)12-7-13(19)26-27(12)15-11(21)3-2-4-22-15/h2-7,25H,1H3,(H,23,29)(H,24,28)(H,30,31)
• InChIKey: ZICCYBGGGPMRSI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 138.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.15
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
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 [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid?

The IUPAC name of [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid (CID 121248607) is [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid.

What is the SMILES notation for [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid?

The canonical SMILES for [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid is Cc1cc(Cl)cc(C(=O)NNC(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid?

The InChIKey is ZICCYBGGGPMRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N6O4/c1-8-5-9(20)6-10(16(28)24-25-18(30)31)14(8)23-17(29)12-7-13(19)26-27(12)15-11(21)3-2-4-22-15/h2-7,25H,1H3,(H,23,29)(H,24,28)(H,30,31).

What are the key properties of [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid?

[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid has a molecular weight of 528.15 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid is sourced from PubChem (CID 121248607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).