N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide

C26H26ClF2N7O4 — CID 87800708

About N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide

N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide (PubChem CID 87800708) has the molecular formula C26H26ClF2N7O4 and a molecular weight of 573.99 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
• PubChem CID: 87800708
• Molecular Formula: C26H26ClF2N7O4
• Molecular Weight: 573.99 g/mol
• Exact Mass: 573.17
• IUPAC Name: N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
• SMILES: CCNC(=O)c1ccc(-n2cc(C(=O)Nc3cc(C)nn3-c3ccc(F)c(Cl)c3)nn2)c(OCCOCCF)c1
• InChI: InChI=1S/C26H26ClF2N7O4/c1-3-30-25(37)17-4-7-22(23(13-17)40-11-10-39-9-8-28)35-15-21(32-34-35)26(38)31-24-12-16(2)33-36(24)18-5-6-20(29)19(27)14-18/h4-7,12-15H,3,8-11H2,1-2H3,(H,30,37)(H,31,38)
• InChIKey: NEPAWMRQVOADTI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.99
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?

The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide (CID 87800708) is N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide.

What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?

The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)Nc3cc(C)nn3-c3ccc(F)c(Cl)c3)nn2)c(OCCOCCF)c1.

What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?

The InChIKey is NEPAWMRQVOADTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N7O4/c1-3-30-25(37)17-4-7-22(23(13-17)40-11-10-39-9-8-28)35-15-21(32-34-35)26(38)31-24-12-16(2)33-36(24)18-5-6-20(29)19(27)14-18/h4-7,12-15H,3,8-11H2,1-2H3,(H,30,37)(H,31,38).

What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide?

N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide has a molecular weight of 573.99 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 87800708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).