1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate

C24H30ClN3O4 — CID 155243303

About 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate

1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate (PubChem CID 155243303) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate.

Molecular Properties

• Compound Name: 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate
• PubChem CID: 155243303
• Molecular Formula: C24H30ClN3O4
• Molecular Weight: 459.97 g/mol
• Exact Mass: 459.19
• IUPAC Name: 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate
• SMILES: Cc1cc(/C(OC(C)OC(=O)OCCCl)=C(/c2ccc(C(C)(C)C)cc2)C2C=N2)n(C)n1
• InChI: InChI=1S/C24H30ClN3O4/c1-15-13-20(28(6)27-15)22(31-16(2)32-23(29)30-12-11-25)21(19-14-26-19)17-7-9-18(10-8-17)24(3,4)5/h7-10,13-14,16,19H,11-12H2,1-6H3/b22-21+
• InChIKey: JVVYARQQFXJDHR-QURGRASLSA-N
• XLogP: 5.10
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.97
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate?

The IUPAC name of 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate (CID 155243303) is 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate.

What is the SMILES notation for 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate?

The canonical SMILES for 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate is Cc1cc(/C(OC(C)OC(=O)OCCCl)=C(/c2ccc(C(C)(C)C)cc2)C2C=N2)n(C)n1.

What is the InChIKey of 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate?

The InChIKey is JVVYARQQFXJDHR-QURGRASLSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-15-13-20(28(6)27-15)22(31-16(2)32-23(29)30-12-11-25)21(19-14-26-19)17-7-9-18(10-8-17)24(3,4)5/h7-10,13-14,16,19H,11-12H2,1-6H3/b22-21+.

What are the key properties of 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate?

1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate has a molecular weight of 459.97 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate is sourced from PubChem (CID 155243303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).