About 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea
1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea (PubChem CID 118715490) has the molecular formula C29H29N5O3S2
and a molecular weight of 559.72 g/mol. Its IUPAC name is 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea.
Molecular Properties
| Compound Name | 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea |
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| PubChem CID | 118715490 |
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| Molecular Formula | C29H29N5O3S2 |
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| Molecular Weight | 559.72 g/mol |
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| Exact Mass | 559.17 |
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| IUPAC Name | 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea |
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| SMILES | Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccc(N(C)C)cc3)cc2)cc1 |
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| InChI | InChI=1S/C29H29N5O3S2/c1-20-6-10-22(11-7-20)30-29(35)32-39(36,37)25-16-14-24(15-17-25)34-27(19-26(31-34)28-5-4-18-38-28)21-8-12-23(13-9-21)33(2)3/h4-18,27H,19H2,1-3H3,(H2,30,32,35) |
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| InChIKey | WFIGOWIORDMEFO-UHFFFAOYSA-N |
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| XLogP | 5.99 |
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| TPSA | 94.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 559.72 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea (CID 118715490) is 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccc(N(C)C)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea?
The InChIKey is WFIGOWIORDMEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-20-6-10-22(11-7-20)30-29(35)32-39(36,37)25-16-14-24(15-17-25)34-27(19-26(31-34)28-5-4-18-38-28)21-8-12-23(13-9-21)33(2)3/h4-18,27H,19H2,1-3H3,(H2,30,32,35).
What are the key properties of 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea?
1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea has a molecular weight of 559.72 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea is sourced from PubChem (CID 118715490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).