N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C20H19F3N6O3 — CID 91039389

About N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 91039389) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 91039389
• Molecular Formula: C20H19F3N6O3
• Molecular Weight: 448.41 g/mol
• Exact Mass: 448.15
• IUPAC Name: N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1c(-c2ccnn2C)cc(C(=O)NCC(N)=NO)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H19F3N6O3/c1-11-14(16-6-7-26-28(16)2)9-15(18(30)25-10-17(24)27-32)19(31)29(11)13-5-3-4-12(8-13)20(21,22)23/h3-9,32H,10H2,1-2H3,(H2,24,27)(H,25,30)
• InChIKey: HBRPLCZPBRZYMT-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 127.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 91039389) is N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2ccnn2C)cc(C(=O)NCC(N)=NO)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is HBRPLCZPBRZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3/c1-11-14(16-6-7-26-28(16)2)9-15(18(30)25-10-17(24)27-32)19(31)29(11)13-5-3-4-12(8-13)20(21,22)23/h3-9,32H,10H2,1-2H3,(H2,24,27)(H,25,30).

What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 448.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-hydroxyiminoethyl)-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 91039389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).