5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole

C24H21Cl2FN4O4 — CID 21201296

About 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole

5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole (PubChem CID 21201296) has the molecular formula C24H21Cl2FN4O4 and a molecular weight of 519.36 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole
• PubChem CID: 21201296
• Molecular Formula: C24H21Cl2FN4O4
• Molecular Weight: 519.36 g/mol
• Exact Mass: 518.09
• IUPAC Name: 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole
• SMILES: CC1(COc2cc(-n3nc4c(c3Cl)CCCC4)c(F)cc2Cl)CC(c2ccccc2[N+](=O)[O-])=NO1
• InChI: InChI=1S/C24H21Cl2FN4O4/c1-24(12-19(29-35-24)14-6-3-5-9-20(14)31(32)33)13-34-22-11-21(17(27)10-16(22)25)30-23(26)15-7-2-4-8-18(15)28-30/h3,5-6,9-11H,2,4,7-8,12-13H2,1H3
• InChIKey: KMLCWIXUVPNMBN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 91.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.36
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole?

The IUPAC name of 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole (CID 21201296) is 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole.

What is the SMILES notation for 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole?

The canonical SMILES for 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole is CC1(COc2cc(-n3nc4c(c3Cl)CCCC4)c(F)cc2Cl)CC(c2ccccc2[N+](=O)[O-])=NO1.

What is the InChIKey of 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole?

The InChIKey is KMLCWIXUVPNMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O4/c1-24(12-19(29-35-24)14-6-3-5-9-20(14)31(32)33)13-34-22-11-21(17(27)10-16(22)25)30-23(26)15-7-2-4-8-18(15)28-30/h3,5-6,9-11H,2,4,7-8,12-13H2,1H3.

What are the key properties of 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole?

5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole has a molecular weight of 519.36 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole is sourced from PubChem (CID 21201296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).