About [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (PubChem CID 59632922) has the molecular formula C30H34ClN5O3S2
and a molecular weight of 612.22 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone |
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| PubChem CID | 59632922 |
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| Molecular Formula | C30H34ClN5O3S2 |
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| Molecular Weight | 612.22 g/mol |
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| Exact Mass | 611.18 |
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| IUPAC Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone |
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| SMILES | CN(C)CCCN1CCN(C(=O)c2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1 |
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| InChI | InChI=1S/C30H34ClN5O3S2/c1-33(2)14-7-15-34-16-18-35(19-17-34)30(37)25-21-27(36(32-25)26-11-5-4-10-24(26)31)29-13-12-28(40-29)22-8-6-9-23(20-22)41(3,38)39/h4-6,8-13,20-21H,7,14-19H2,1-3H3 |
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| InChIKey | ZIUAPFPMVLRVTP-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 78.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 612.22 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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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-(dimethylamino)propyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (CID 59632922) is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]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-(dimethylamino)propyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone is CN(C)CCCN1CCN(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-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The InChIKey is ZIUAPFPMVLRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3S2/c1-33(2)14-7-15-34-16-18-35(19-17-34)30(37)25-21-27(36(32-25)26-11-5-4-10-24(26)31)29-13-12-28(40-29)22-8-6-9-23(20-22)41(3,38)39/h4-6,8-13,20-21H,7,14-19H2,1-3H3.
What are the key properties of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone has a molecular weight of 612.22 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-(dimethylamino)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59632922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).