About [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate
[4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate (PubChem CID 56665059) has the molecular formula C25H27Cl2N7O4S
and a molecular weight of 592.51 g/mol. Its IUPAC name is [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate.
Molecular Properties
| Compound Name | [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate |
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| PubChem CID | 56665059 |
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| Molecular Formula | C25H27Cl2N7O4S |
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| Molecular Weight | 592.51 g/mol |
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| Exact Mass | 591.12 |
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| IUPAC Name | [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate |
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| SMILES | CCCS(=O)(=O)Oc1ccc(-c2c(C)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1 |
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| InChI | InChI=1S/C25H27Cl2N7O4S/c1-6-13-39(36,37)38-18-10-7-16(8-11-18)22-15(2)21(30-34(22)20-12-9-17(26)14-19(20)27)23(35)28-25(3,4)24-29-31-32-33(24)5/h7-12,14H,6,13H2,1-5H3,(H,28,35) |
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| InChIKey | MPJYEIAGWRZXJX-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 133.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 592.51 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate (CID 56665059) is [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2c(C)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate?
The InChIKey is MPJYEIAGWRZXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O4S/c1-6-13-39(36,37)38-18-10-7-16(8-11-18)22-15(2)21(30-34(22)20-12-9-17(26)14-19(20)27)23(35)28-25(3,4)24-29-31-32-33(24)5/h7-12,14H,6,13H2,1-5H3,(H,28,35).
What are the key properties of [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate?
[4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate has a molecular weight of 592.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,4-dichlorophenyl)-4-methyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 56665059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).