About 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66607044) has the molecular formula C26H29N3O4
and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid |
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| PubChem CID | 66607044 |
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| Molecular Formula | C26H29N3O4 |
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| Molecular Weight | 447.54 g/mol |
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| Exact Mass | 447.22 |
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| IUPAC Name | 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid |
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| SMILES | COc1ccc(CC(=O)O)cc1-c1ccc(-c2cnn(C)c2)cc1CNCCC(=O)C1CC1 |
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| InChI | InChI=1S/C26H29N3O4/c1-29-16-21(15-28-29)19-6-7-22(20(13-19)14-27-10-9-24(30)18-4-5-18)23-11-17(12-26(31)32)3-8-25(23)33-2/h3,6-8,11,13,15-16,18,27H,4-5,9-10,12,14H2,1-2H3,(H,31,32) |
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| InChIKey | JKFFTRMVLPFTPP-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.54 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid (CID 66607044) is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(-c2cnn(C)c2)cc1CNCCC(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is JKFFTRMVLPFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-29-16-21(15-28-29)19-6-7-22(20(13-19)14-27-10-9-24(30)18-4-5-18)23-11-17(12-26(31)32)3-8-25(23)33-2/h3,6-8,11,13,15-16,18,27H,4-5,9-10,12,14H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 447.54 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66607044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).