About [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 59633331) has the molecular formula C31H34ClN5O3S2
and a molecular weight of 624.23 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone |
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| PubChem CID | 59633331 |
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| Molecular Formula | C31H34ClN5O3S2 |
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| Molecular Weight | 624.23 g/mol |
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| Exact Mass | 623.18 |
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| IUPAC Name | [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone |
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| SMILES | CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCN(CCN5CCCC5)CC4)nn3-c3ccccc3Cl)s2)c1 |
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| InChI | InChI=1S/C31H34ClN5O3S2/c1-42(39,40)24-8-6-7-23(21-24)29-11-12-30(41-29)28-22-26(33-37(28)27-10-3-2-9-25(27)32)31(38)36-19-17-35(18-20-36)16-15-34-13-4-5-14-34/h2-3,6-12,21-22H,4-5,13-20H2,1H3 |
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| InChIKey | VFBGOWBMALXUIR-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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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 | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.23 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone with MolForge
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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-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 59633331) is [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCN(CCN5CCCC5)CC4)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is VFBGOWBMALXUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3S2/c1-42(39,40)24-8-6-7-23(21-24)29-11-12-30(41-29)28-22-26(33-37(28)27-10-3-2-9-25(27)32)31(38)36-19-17-35(18-20-36)16-15-34-13-4-5-14-34/h2-3,6-12,21-22H,4-5,13-20H2,1H3.
What are the key properties of [1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 624.23 g/mol, XLogP of 5.18, 8 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-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59633331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).