1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde

C21H18Cl4F3N3O2 — CID 144772469

About 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde

1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde (PubChem CID 144772469) has the molecular formula C21H18Cl4F3N3O2 and a molecular weight of 543.20 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde
• PubChem CID: 144772469
• Molecular Formula: C21H18Cl4F3N3O2
• Molecular Weight: 543.20 g/mol
• Exact Mass: 541.01
• IUPAC Name: 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde
• SMILES: CNNc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Cl.O=CC1CC1
• InChI: InChI=1S/C17H12Cl4F3N3O.C4H6O/c1-25-26-13-4-8(2-3-10(13)18)14-7-16(28-27-14,17(22,23)24)9-5-11(19)15(21)12(20)6-9;5-3-4-1-2-4/h2-6,25-26H,7H2,1H3;3-4H,1-2H2
• InChIKey: NLZZANMYLKVDEJ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.20
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde?

The IUPAC name of 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde (CID 144772469) is 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde.

What is the SMILES notation for 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde?

The canonical SMILES for 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde is CNNc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Cl.O=CC1CC1.

What is the InChIKey of 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde?

The InChIKey is NLZZANMYLKVDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4F3N3O.C4H6O/c1-25-26-13-4-8(2-3-10(13)18)14-7-16(28-27-14,17(22,23)24)9-5-11(19)15(21)12(20)6-9;5-3-4-1-2-4/h2-6,25-26H,7H2,1H3;3-4H,1-2H2.

What are the key properties of 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde?

1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde has a molecular weight of 543.20 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde is sourced from PubChem (CID 144772469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).