About [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone
[6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 137462375) has the molecular formula C24H19BrClN5O4
and a molecular weight of 556.80 g/mol. Its IUPAC name is [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone |
|---|
| PubChem CID | 137462375 |
|---|
| Molecular Formula | C24H19BrClN5O4 |
|---|
| Molecular Weight | 556.80 g/mol |
|---|
| Exact Mass | 555.03 |
|---|
| IUPAC Name | [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone |
|---|
| SMILES | COc1ccc(Cn2nc(Nc3cc(Br)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1 |
|---|
| InChI | InChI=1S/C24H19BrClN5O4/c1-14-22(31(33)34)24(29-30(14)13-15-7-9-16(35-2)10-8-15)28-20-11-21(25)27-12-18(20)23(32)17-5-3-4-6-19(17)26/h3-12H,13H2,1-2H3,(H,27,28,29) |
|---|
| InChIKey | UMEZNTITXNSWOJ-UHFFFAOYSA-N |
|---|
| XLogP | 5.94 |
|---|
| TPSA | 112.18 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 556.80 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 137462375) is [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone is COc1ccc(Cn2nc(Nc3cc(Br)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is UMEZNTITXNSWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN5O4/c1-14-22(31(33)34)24(29-30(14)13-15-7-9-16(35-2)10-8-15)28-20-11-21(25)27-12-18(20)23(32)17-5-3-4-6-19(17)26/h3-12H,13H2,1-2H3,(H,27,28,29).
What are the key properties of [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone?
[6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 556.80 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 137462375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).