About N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid
N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid (PubChem CID 59989224) has the molecular formula C28H31BN4O3
and a molecular weight of 482.39 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid.
Molecular Properties
| Compound Name | N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid |
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| PubChem CID | 59989224 |
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| Molecular Formula | C28H31BN4O3 |
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| Molecular Weight | 482.39 g/mol |
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| Exact Mass | 482.25 |
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| IUPAC Name | N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid |
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| SMILES | COc1ccc(-c2ccc(-c3cc(Nc4cccc(CN(B(C)O)C5CC5)c4)n[nH]3)cc2)c(OC)c1 |
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| InChI | InChI=1S/C28H31BN4O3/c1-29(34)33(23-11-12-23)18-19-5-4-6-22(15-19)30-28-17-26(31-32-28)21-9-7-20(8-10-21)25-14-13-24(35-2)16-27(25)36-3/h4-10,13-17,23,34H,11-12,18H2,1-3H3,(H2,30,31,32) |
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| InChIKey | PNUYHMBJQBGMTK-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 82.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 482.39 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid?
The IUPAC name of N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid (CID 59989224) is N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid.
What is the SMILES notation for N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid?
The canonical SMILES for N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid is COc1ccc(-c2ccc(-c3cc(Nc4cccc(CN(B(C)O)C5CC5)c4)n[nH]3)cc2)c(OC)c1.
What is the InChIKey of N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid?
The InChIKey is PNUYHMBJQBGMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BN4O3/c1-29(34)33(23-11-12-23)18-19-5-4-6-22(15-19)30-28-17-26(31-32-28)21-9-7-20(8-10-21)25-14-13-24(35-2)16-27(25)36-3/h4-10,13-17,23,34H,11-12,18H2,1-3H3,(H2,30,31,32).
What are the key properties of N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid?
N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid has a molecular weight of 482.39 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid is sourced from PubChem (CID 59989224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).