About N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide
N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide (PubChem CID 46834150) has the molecular formula C32H27ClN8O3
and a molecular weight of 607.07 g/mol. Its IUPAC name is N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide.
Molecular Properties
| Compound Name | N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide |
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| PubChem CID | 46834150 |
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| Molecular Formula | C32H27ClN8O3 |
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| Molecular Weight | 607.07 g/mol |
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| Exact Mass | 606.19 |
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| IUPAC Name | N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide |
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| SMILES | C/N=C(/NC(=O)c1cccc(OCc2ccccc2-c2nn[nH]n2)c1)N1CC(O)(c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
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| InChI | InChI=1S/C32H27ClN8O3/c1-34-31(41-20-32(43,24-10-3-2-4-11-24)28(38-41)21-14-16-25(33)17-15-21)35-30(42)22-9-7-12-26(18-22)44-19-23-8-5-6-13-27(23)29-36-39-40-37-29/h2-18,43H,19-20H2,1H3,(H,34,35,42)(H,36,37,39,40) |
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| InChIKey | BLWWXAWEJPIIFU-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 140.98 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.07 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide?
The IUPAC name of N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide (CID 46834150) is N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide.
What is the SMILES notation for N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide?
The canonical SMILES for N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide is C/N=C(/NC(=O)c1cccc(OCc2ccccc2-c2nn[nH]n2)c1)N1CC(O)(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide?
The InChIKey is BLWWXAWEJPIIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN8O3/c1-34-31(41-20-32(43,24-10-3-2-4-11-24)28(38-41)21-14-16-25(33)17-15-21)35-30(42)22-9-7-12-26(18-22)44-19-23-8-5-6-13-27(23)29-36-39-40-37-29/h2-18,43H,19-20H2,1H3,(H,34,35,42)(H,36,37,39,40).
What are the key properties of N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide?
N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide has a molecular weight of 607.07 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide is sourced from PubChem (CID 46834150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).