amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium

C20H18BrClN8O2Y-2 — CID 145498242

About amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium

amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium (PubChem CID 145498242) has the molecular formula C20H18BrClN8O2Y-2 and a molecular weight of 606.68 g/mol. Its IUPAC name is amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium.

Molecular Properties

• Compound Name: amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium
• PubChem CID: 145498242
• Molecular Formula: C20H18BrClN8O2Y-2
• Molecular Weight: 606.68 g/mol
• Exact Mass: 604.95
• IUPAC Name: amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium
• SMILES: C[N-]C.Cc1cc(C#N)cc(C(=O)[N-]N)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.[Y]
• InChI: InChI=1S/C18H13BrClN7O2.C2H6N.Y/c1-9-5-10(8-21)6-11(17(28)25-22)15(9)24-18(29)13-7-14(19)26-27(13)16-12(20)3-2-4-23-16;1-3-2;/h2-7H,1H3,(H4,22,24,25,26,28,29);1-2H3;/q;-1;/p-1
• InChIKey: PXSGDXKOUVBNJV-UHFFFAOYSA-M
• XLogP: 4.12
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
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-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium?

The IUPAC name of amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium (CID 145498242) is amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium.

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

The canonical SMILES for amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium is C[N-]C.Cc1cc(C#N)cc(C(=O)[N-]N)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.[Y].

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

The InChIKey is PXSGDXKOUVBNJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13BrClN7O2.C2H6N.Y/c1-9-5-10(8-21)6-11(17(28)25-22)15(9)24-18(29)13-7-14(19)26-27(13)16-12(20)3-2-4-23-16;1-3-2;/h2-7H,1H3,(H4,22,24,25,26,28,29);1-2H3;/q;-1;/p-1.

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

amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium has a molecular weight of 606.68 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium is sourced from PubChem (CID 145498242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).