About [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate
[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate (PubChem CID 54268551) has the molecular formula C25H35ClN2O4S
and a molecular weight of 495.09 g/mol. Its IUPAC name is [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate.
Molecular Properties
| Compound Name | [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate |
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| PubChem CID | 54268551 |
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| Molecular Formula | C25H35ClN2O4S |
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| Molecular Weight | 495.09 g/mol |
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| Exact Mass | 494.20 |
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| IUPAC Name | [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate |
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| SMILES | CCCCn1nc(C)c(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(C)CC |
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| InChI | InChI=1S/C25H35ClN2O4S/c1-9-11-14-28-25(32-33(30,31)16(5)10-2)23(19(8)27-28)24(29)20-12-13-21(26)22(18(20)7)17(6)15(3)4/h12-13,16H,9-11,14H2,1-8H3 |
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| InChIKey | RIMTYRZWCIKWOZ-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 78.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.09 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate?
The IUPAC name of [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate (CID 54268551) is [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate.
What is the SMILES notation for [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate?
The canonical SMILES for [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate is CCCCn1nc(C)c(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(C)CC.
What is the InChIKey of [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate?
The InChIKey is RIMTYRZWCIKWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O4S/c1-9-11-14-28-25(32-33(30,31)16(5)10-2)23(19(8)27-28)24(29)20-12-13-21(26)22(18(20)7)17(6)15(3)4/h12-13,16H,9-11,14H2,1-8H3.
What are the key properties of [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate?
[1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate has a molecular weight of 495.09 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methylpyrazol-5-yl] butane-2-sulfonate is sourced from PubChem (CID 54268551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).