About 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11329304) has the molecular formula C29H35N3O4
and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid |
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| PubChem CID | 11329304 |
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| Molecular Formula | C29H35N3O4 |
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| Molecular Weight | 489.62 g/mol |
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| Exact Mass | 489.26 |
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| IUPAC Name | 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid |
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| SMILES | C=CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1 |
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| InChI | InChI=1S/C29H35N3O4/c1-8-15-32-24(17-23(31-32)21-10-12-22(13-11-21)28(3,4)5)26(33)30-18-20-9-14-25(19(2)16-20)36-29(6,7)27(34)35/h8-14,16-17H,1,15,18H2,2-7H3,(H,30,33)(H,34,35) |
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| InChIKey | DZHZNVPNJXPNRR-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.62 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11329304) is 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is C=CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is DZHZNVPNJXPNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-8-15-32-24(17-23(31-32)21-10-12-22(13-11-21)28(3,4)5)26(33)30-18-20-9-14-25(19(2)16-20)36-29(6,7)27(34)35/h8-14,16-17H,1,15,18H2,2-7H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 489.62 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11329304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).