2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide

C26H20F4N6O — CID 19512139

About 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide

2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide (PubChem CID 19512139) has the molecular formula C26H20F4N6O and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
• PubChem CID: 19512139
• Molecular Formula: C26H20F4N6O
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.16
• IUPAC Name: 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
• SMILES: CCn1ncc(-c2cc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)c3ccccc3n2)c1C
• InChI: InChI=1S/C26H20F4N6O/c1-3-36-14(2)18(11-32-36)23-8-17(16-6-4-5-7-22(16)34-23)26(37)33-15-10-31-35(12-15)13-19-20(27)9-21(28)25(30)24(19)29/h4-12H,3,13H2,1-2H3,(H,33,37)
• InChIKey: YBEOWSLYRUDHTG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide?

The IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide (CID 19512139) is 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide?

The canonical SMILES for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide is CCn1ncc(-c2cc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)c3ccccc3n2)c1C.

What is the InChIKey of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide?

The InChIKey is YBEOWSLYRUDHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O/c1-3-36-14(2)18(11-32-36)23-8-17(16-6-4-5-7-22(16)34-23)26(37)33-15-10-31-35(12-15)13-19-20(27)9-21(28)25(30)24(19)29/h4-12H,3,13H2,1-2H3,(H,33,37).

What are the key properties of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide?

2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide has a molecular weight of 508.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 19512139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).