N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C₂₈H₂₀F₆N₁₀O₅ — CID 167550736

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 167550736) has the molecular formula C₂₈H₂₀F₆N₁₀O₅ and a molecular weight of 690.52 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
• PubChem CID: 167550736
• Molecular Formula: C₂₈H₂₀F₆N₁₀O₅
• Molecular Weight: 690.52 g/mol
• Exact Mass: 690.15
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
• SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1.O=C(O)c1cc(C(F)(F)F)nn1-c1ncccn1
• InChI: InChI=1S/C19H15F3N6O3.C9H5F3N4O2/c20-19(21,22)14-10-13(28(27-14)18-24-7-4-8-25-18)17(31)26-12(15(29)16(23)30)9-11-5-2-1-3-6-11;10-9(11,12)6-4-5(7(17)18)16(15-6)8-13-2-1-3-14-8/h1-8,10,12H,9H2,(H2,23,30)(H,26,31);1-4H,(H,17,18)
• InChIKey: CJEXXMKIGPOVED-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 213.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.52
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 167550736) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1.O=C(O)c1cc(C(F)(F)F)nn1-c1ncccn1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?

The InChIKey is CJEXXMKIGPOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O3.C9H5F3N4O2/c20-19(21,22)14-10-13(28(27-14)18-24-7-4-8-25-18)17(31)26-12(15(29)16(23)30)9-11-5-2-1-3-6-11;10-9(11,12)6-4-5(7(17)18)16(15-6)8-13-2-1-3-14-8/h1-8,10,12H,9H2,(H2,23,30)(H,26,31);1-4H,(H,17,18).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 690.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167550736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167550736 — identifiers, structure, computed properties (public domain)

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