About [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate
[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate (PubChem CID 139822646) has the molecular formula C31H30ClN5O5S
and a molecular weight of 620.13 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate.
Molecular Properties
| Compound Name | [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate |
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| PubChem CID | 139822646 |
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| Molecular Formula | C31H30ClN5O5S |
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| Molecular Weight | 620.13 g/mol |
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| Exact Mass | 619.17 |
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| IUPAC Name | [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate |
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| SMILES | CC(C)c1cccc(C(C)C)c1OC(=O)Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N |
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| InChI | InChI=1S/C31H30ClN5O5S/c1-19(2)24-11-8-12-25(20(3)4)29(24)42-28(38)17-27-26(18-33)30(37(35-27)22-9-6-5-7-10-22)34-31(39)36-43(40,41)23-15-13-21(32)14-16-23/h5-16,19-20H,17H2,1-4H3,(H2,34,36,39) |
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| InChIKey | ZEIOCPHMPGEAED-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 143.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.13 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate (CID 139822646) is [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate is CC(C)c1cccc(C(C)C)c1OC(=O)Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate?
The InChIKey is ZEIOCPHMPGEAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O5S/c1-19(2)24-11-8-12-25(20(3)4)29(24)42-28(38)17-27-26(18-33)30(37(35-27)22-9-6-5-7-10-22)34-31(39)36-43(40,41)23-15-13-21(32)14-16-23/h5-16,19-20H,17H2,1-4H3,(H2,34,36,39).
What are the key properties of [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate?
[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate has a molecular weight of 620.13 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 139822646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).