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

C19H15F3N6O3 — CID 134396826

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C19H15F3N6O3/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/h1-8,10,12H,9H2,(H2,23,30)(H,26,31)
InChIKeyHKAVDOQNFPVXHG-UHFFFAOYSA-N
MW432.36 g/mol
LogP1.08
Rot. Bonds7

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 134396826) has the molecular formula C19H15F3N6O3 and a molecular weight of 432.36 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.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID134396826
Molecular FormulaC19H15F3N6O3
Molecular Weight432.36 g/mol
Exact Mass432.12
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C19H15F3N6O3/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/h1-8,10,12H,9H2,(H2,23,30)(H,26,31)
InChIKeyHKAVDOQNFPVXHG-UHFFFAOYSA-N
XLogP1.08
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 134396826) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide.
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?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=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?
The InChIKey is HKAVDOQNFPVXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O3/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/h1-8,10,12H,9H2,(H2,23,30)(H,26,31).
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?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 432.36 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 134396826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).