About 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide
1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 59633405) has the molecular formula C28H26ClN5O3S2
and a molecular weight of 580.14 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide |
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| PubChem CID | 59633405 |
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| Molecular Formula | C28H26ClN5O3S2 |
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| Molecular Weight | 580.14 g/mol |
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| Exact Mass | 579.12 |
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| IUPAC Name | 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide |
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| SMILES | Cc1n[nH]c(C)c1CCNC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1 |
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| InChI | InChI=1S/C28H26ClN5O3S2/c1-17-21(18(2)32-31-17)13-14-30-28(35)23-16-25(34(33-23)24-10-5-4-9-22(24)29)27-12-11-26(38-27)19-7-6-8-20(15-19)39(3,36)37/h4-12,15-16H,13-14H2,1-3H3,(H,30,35)(H,31,32) |
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| InChIKey | WDGXIXJSXCJBKN-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 109.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.14 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide (CID 59633405) is 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide is Cc1n[nH]c(C)c1CCNC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?
The InChIKey is WDGXIXJSXCJBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3S2/c1-17-21(18(2)32-31-17)13-14-30-28(35)23-16-25(34(33-23)24-10-5-4-9-22(24)29)27-12-11-26(38-27)19-7-6-8-20(15-19)39(3,36)37/h4-12,15-16H,13-14H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide?
1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide has a molecular weight of 580.14 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 59633405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).