About [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 59631922) has the molecular formula C31H26Cl2N4O3S2
and a molecular weight of 637.61 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone |
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| PubChem CID | 59631922 |
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| Molecular Formula | C31H26Cl2N4O3S2 |
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| Molecular Weight | 637.61 g/mol |
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| Exact Mass | 636.08 |
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| IUPAC Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone |
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| SMILES | CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)nn3-c3ccccc3Cl)s2)c1 |
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| InChI | InChI=1S/C31H26Cl2N4O3S2/c1-42(39,40)24-9-4-6-21(18-24)29-12-13-30(41-29)28-20-26(34-37(28)27-11-3-2-10-25(27)33)31(38)36-16-14-35(15-17-36)23-8-5-7-22(32)19-23/h2-13,18-20H,14-17H2,1H3 |
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| InChIKey | SYWWKGSGCQFURQ-UHFFFAOYSA-N |
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| XLogP | 6.94 |
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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 | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 637.61 |
| LogP ≤ 5 | 6.94 |
| 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-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 59631922) is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is SYWWKGSGCQFURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O3S2/c1-42(39,40)24-9-4-6-21(18-24)29-12-13-30(41-29)28-20-26(34-37(28)27-11-3-2-10-25(27)33)31(38)36-16-14-35(15-17-36)23-8-5-7-22(32)19-23/h2-13,18-20H,14-17H2,1H3.
What are the key properties of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 637.61 g/mol, XLogP of 6.94, 6 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-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59631922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).