amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium

C21H16Br2ClN6O3Y- — CID 145498201

About amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium

amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium (PubChem CID 145498201) has the molecular formula C21H16Br2ClN6O3Y- and a molecular weight of 684.57 g/mol. Its IUPAC name is amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium.

Molecular Properties

• Compound Name: amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium
• PubChem CID: 145498201
• Molecular Formula: C21H16Br2ClN6O3Y-
• Molecular Weight: 684.57 g/mol
• Exact Mass: 681.84
• IUPAC Name: amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium
• SMILES: CO.N[N-]C(=O)c1cc2ccccc2c(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.[Y]
• InChI: InChI=1S/C20H13Br2ClN6O2.CH4O.Y/c21-15-9-14(29(28-15)18-13(23)6-3-7-25-18)20(31)26-17-12(19(30)27-24)8-10-4-1-2-5-11(10)16(17)22;1-2;/h1-9H,(H4,24,26,27,28,30,31);2H,1H3;/p-1
• InChIKey: CPZBEZUYHMPGLW-UHFFFAOYSA-M
• XLogP: 4.84
• TPSA: 137.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium?

The IUPAC name of amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium (CID 145498201) is amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium.

What is the SMILES notation for amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium?

The canonical SMILES for amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium is CO.N[N-]C(=O)c1cc2ccccc2c(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.[Y].

What is the InChIKey of amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium?

The InChIKey is CPZBEZUYHMPGLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13Br2ClN6O2.CH4O.Y/c21-15-9-14(29(28-15)18-13(23)6-3-7-25-18)20(31)26-17-12(19(30)27-24)8-10-4-1-2-5-11(10)16(17)22;1-2;/h1-9H,(H4,24,26,27,28,30,31);2H,1H3;/p-1.

What are the key properties of amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium?

amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium has a molecular weight of 684.57 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]azanide;methanol;yttrium is sourced from PubChem (CID 145498201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).