amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium

C22H25ClF3N6O3Y- — CID 145498277

About amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium

amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium (PubChem CID 145498277) has the molecular formula C22H25ClF3N6O3Y- and a molecular weight of 602.83 g/mol. Its IUPAC name is amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium.

Molecular Properties

• Compound Name: amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium
• PubChem CID: 145498277
• Molecular Formula: C22H25ClF3N6O3Y-
• Molecular Weight: 602.83 g/mol
• Exact Mass: 602.07
• IUPAC Name: amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium
• SMILES: CC.CO.Cc1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)[N-]N)c1.[Y]
• InChI: InChI=1S/C19H16ClF3N6O2.C2H6.CH4O.Y/c1-9-6-10(2)15(11(7-9)17(30)27-24)26-18(31)13-8-14(19(21,22)23)28-29(13)16-12(20)4-3-5-25-16;2*1-2;/h3-8H,1-2H3,(H4,24,26,27,28,30,31);1-2H3;2H,1H3;/p-1
• InChIKey: PCYOODBTADLXNV-UHFFFAOYSA-M
• XLogP: 4.83
• TPSA: 137.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.83
LogP ≤ 5	4.83
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-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium?

The IUPAC name of amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium (CID 145498277) is amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium.

What is the SMILES notation for amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium?

The canonical SMILES for amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium is CC.CO.Cc1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)[N-]N)c1.[Y].

What is the InChIKey of amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium?

The InChIKey is PCYOODBTADLXNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClF3N6O2.C2H6.CH4O.Y/c1-9-6-10(2)15(11(7-9)17(30)27-24)26-18(31)13-8-14(19(21,22)23)28-29(13)16-12(20)4-3-5-25-16;2*1-2;/h3-8H,1-2H3,(H4,24,26,27,28,30,31);1-2H3;2H,1H3;/p-1.

What are the key properties of amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium?

amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium has a molecular weight of 602.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium is sourced from PubChem (CID 145498277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).