About [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone (PubChem CID 59633230) has the molecular formula C30H33ClN4O3S2
and a molecular weight of 597.21 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone |
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| PubChem CID | 59633230 |
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| Molecular Formula | C30H33ClN4O3S2 |
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| Molecular Weight | 597.21 g/mol |
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| Exact Mass | 596.17 |
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| IUPAC Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone |
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| SMILES | CCC(CC)N1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1 |
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| InChI | InChI=1S/C30H33ClN4O3S2/c1-4-22(5-2)33-15-17-34(18-16-33)30(36)25-20-27(35(32-25)26-12-7-6-11-24(26)31)29-14-13-28(39-29)21-9-8-10-23(19-21)40(3,37)38/h6-14,19-20,22H,4-5,15-18H2,1-3H3 |
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| InChIKey | IPAQCCMDGURTRU-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 75.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 597.21 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone (CID 59633230) is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone is CCC(CC)N1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone?
The InChIKey is IPAQCCMDGURTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O3S2/c1-4-22(5-2)33-15-17-34(18-16-33)30(36)25-20-27(35(32-25)26-12-7-6-11-24(26)31)29-14-13-28(39-29)21-9-8-10-23(19-21)40(3,37)38/h6-14,19-20,22H,4-5,15-18H2,1-3H3.
What are the key properties of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone?
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone has a molecular weight of 597.21 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-(4-pentan-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59633230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).