About (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol
(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol (PubChem CID 134419752) has the molecular formula C33H34N4O4S
and a molecular weight of 582.73 g/mol. Its IUPAC name is (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol.
Molecular Properties
| Compound Name | (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol |
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| PubChem CID | 134419752 |
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| Molecular Formula | C33H34N4O4S |
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| Molecular Weight | 582.73 g/mol |
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| Exact Mass | 582.23 |
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| IUPAC Name | (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol |
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| SMILES | Cc1ccc(-c2nn(Cc3ccc4ccccc4c3)cc2C(O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 |
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| InChI | InChI=1S/C33H34N4O4S/c1-23-7-11-27(12-8-23)32-30(22-36(35-32)21-25-10-13-26-5-3-4-6-28(26)19-25)33(38)34-29-14-9-24(2)31(20-29)42(39,40)37-15-17-41-18-16-37/h3-14,19-20,22,33-34,38H,15-18,21H2,1-2H3 |
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| InChIKey | SMIPIUPZHJGSCR-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 96.69 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.73 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol?
The IUPAC name of (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol (CID 134419752) is (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol?
The canonical SMILES for (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol is Cc1ccc(-c2nn(Cc3ccc4ccccc4c3)cc2C(O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol?
The InChIKey is SMIPIUPZHJGSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4S/c1-23-7-11-27(12-8-23)32-30(22-36(35-32)21-25-10-13-26-5-3-4-6-28(26)19-25)33(38)34-29-14-9-24(2)31(20-29)42(39,40)37-15-17-41-18-16-37/h3-14,19-20,22,33-34,38H,15-18,21H2,1-2H3.
What are the key properties of (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol?
(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol has a molecular weight of 582.73 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 134419752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).