About 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11306745) has the molecular formula C29H37N3O5
and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid |
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| PubChem CID | 11306745 |
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| Molecular Formula | C29H37N3O5 |
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| Molecular Weight | 507.63 g/mol |
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| Exact Mass | 507.27 |
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| IUPAC Name | 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid |
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| SMILES | COCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C29H37N3O5/c1-19-16-20(8-13-25(19)37-29(5,6)27(34)35)18-30-26(33)23-17-24(32(31-23)14-15-36-7)21-9-11-22(12-10-21)28(2,3)4/h8-13,16-17H,14-15,18H2,1-7H3,(H,30,33)(H,34,35) |
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| InChIKey | OMPVSODEIZVPQA-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 102.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.63 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11306745) is 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is COCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is OMPVSODEIZVPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-19-16-20(8-13-25(19)37-29(5,6)27(34)35)18-30-26(33)23-17-24(32(31-23)14-15-36-7)21-9-11-22(12-10-21)28(2,3)4/h8-13,16-17H,14-15,18H2,1-7H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 507.63 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11306745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).