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

C20H17BrCl2N6O4 — CID 67468671

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

[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid (PubChem CID 67468671) has the molecular formula C20H17BrCl2N6O4 and a molecular weight of 556.20 g/mol. Its IUPAC name is [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid.

Molecular Properties

• Compound Name: [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
• PubChem CID: 67468671
• Molecular Formula: C20H17BrCl2N6O4
• Molecular Weight: 556.20 g/mol
• Exact Mass: 553.99
• IUPAC Name: [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
• SMILES: Cc1cc(Cl)cc(C(=O)N(C)N(C)C(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H17BrCl2N6O4/c1-10-7-11(22)8-12(19(31)27(2)28(3)20(32)33)16(10)25-18(30)14-9-15(21)26-29(14)17-13(23)5-4-6-24-17/h4-9H,1-3H3,(H,25,30)(H,32,33)
• InChIKey: JQOHHHXIXJQNKW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.20
LogP ≤ 5	4.49
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 [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid?

The IUPAC name of [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid (CID 67468671) is [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid.

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

The canonical SMILES for [[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid is Cc1cc(Cl)cc(C(=O)N(C)N(C)C(=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]-methylamino]-methylcarbamic acid?

The InChIKey is JQOHHHXIXJQNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N6O4/c1-10-7-11(22)8-12(19(31)27(2)28(3)20(32)33)16(10)25-18(30)14-9-15(21)26-29(14)17-13(23)5-4-6-24-17/h4-9H,1-3H3,(H,25,30)(H,32,33).

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

[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid has a molecular weight of 556.20 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 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]-methylamino]-methylcarbamic acid is sourced from PubChem (CID 67468671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).