About [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide
[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide (PubChem CID 11706573) has the molecular formula C26H25ClF2N6O3
and a molecular weight of 542.97 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide.
Molecular Properties
| Compound Name | [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide |
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| PubChem CID | 11706573 |
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| Molecular Formula | C26H25ClF2N6O3 |
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| Molecular Weight | 542.97 g/mol |
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| Exact Mass | 542.16 |
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| IUPAC Name | [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide |
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| SMILES | N#C/N=C(\N1CC(OCc2ccc(OC(F)F)cc2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1 |
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| InChI | InChI=1S/C26H25ClF2N6O3/c27-19-7-5-18(6-8-19)24-22(34-11-1-2-23(34)36)14-35(32-24)26(31-16-30)33-12-21(13-33)37-15-17-3-9-20(10-4-17)38-25(28)29/h3-10,21-22,25H,1-2,11-15H2/b31-26+ |
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| InChIKey | VVQVLRXPMIFNIE-GKPLWNPISA-N |
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| XLogP | 3.69 |
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| TPSA | 93.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.97 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide?
The IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide (CID 11706573) is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide.
What is the SMILES notation for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide?
The canonical SMILES for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide is N#C/N=C(\N1CC(OCc2ccc(OC(F)F)cc2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide?
The InChIKey is VVQVLRXPMIFNIE-GKPLWNPISA-N. The full InChI is InChI=1S/C26H25ClF2N6O3/c27-19-7-5-18(6-8-19)24-22(34-11-1-2-23(34)36)14-35(32-24)26(31-16-30)33-12-21(13-33)37-15-17-3-9-20(10-4-17)38-25(28)29/h3-10,21-22,25H,1-2,11-15H2/b31-26+.
What are the key properties of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide?
[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide has a molecular weight of 542.97 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[[4-(difluoromethoxy)phenyl]methoxy]azetidin-1-yl]methylidene]cyanamide is sourced from PubChem (CID 11706573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).