About [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
[3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 59463396) has the molecular formula C33H28N4O4S
and a molecular weight of 576.68 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.
Molecular Properties
| Compound Name | [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone |
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| PubChem CID | 59463396 |
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| Molecular Formula | C33H28N4O4S |
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| Molecular Weight | 576.68 g/mol |
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| Exact Mass | 576.18 |
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| IUPAC Name | [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone |
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| SMILES | COc1ccc(COCc2cncc(C3=NN(C(=O)c4ccc(-c5ccccn5)s4)C(c4ccccc4O)C3)c2)cc1 |
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| InChI | InChI=1S/C33H28N4O4S/c1-40-25-11-9-22(10-12-25)20-41-21-23-16-24(19-34-18-23)28-17-29(26-6-2-3-8-30(26)38)37(36-28)33(39)32-14-13-31(42-32)27-7-4-5-15-35-27/h2-16,18-19,29,38H,17,20-21H2,1H3 |
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| InChIKey | LYSPPRZFASLXBO-UHFFFAOYSA-N |
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| XLogP | 6.63 |
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| TPSA | 97.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 576.68 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Analyze [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 59463396) is [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is COc1ccc(COCc2cncc(C3=NN(C(=O)c4ccc(-c5ccccn5)s4)C(c4ccccc4O)C3)c2)cc1.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The InChIKey is LYSPPRZFASLXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O4S/c1-40-25-11-9-22(10-12-25)20-41-21-23-16-24(19-34-18-23)28-17-29(26-6-2-3-8-30(26)38)37(36-28)33(39)32-14-13-31(42-32)27-7-4-5-15-35-27/h2-16,18-19,29,38H,17,20-21H2,1H3.
What are the key properties of [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
[3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 576.68 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-5-[5-[(4-methoxyphenyl)methoxymethyl]-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 59463396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).