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 Donors | |
|---|
| 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'} |
|---|
Analyze 1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).