About [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide
[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide (PubChem CID 11640800) has the molecular formula C22H27ClN6O2
and a molecular weight of 442.95 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide.
Molecular Properties
| Compound Name | [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide |
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| PubChem CID | 11640800 |
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| Molecular Formula | C22H27ClN6O2 |
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| Molecular Weight | 442.95 g/mol |
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| Exact Mass | 442.19 |
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| IUPAC Name | [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide |
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| SMILES | CCCOCC1CN(/C(=N\C#N)N2CC(N3CCCC3=O)C(c3ccc(Cl)cc3)=N2)C1 |
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| InChI | InChI=1S/C22H27ClN6O2/c1-2-10-31-14-16-11-27(12-16)22(25-15-24)29-13-19(28-9-3-4-20(28)30)21(26-29)17-5-7-18(23)8-6-17/h5-8,16,19H,2-4,9-14H2,1H3/b25-22+ |
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| InChIKey | VIACBKBJZXIORZ-YYDJUVGSSA-N |
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| XLogP | 2.55 |
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| TPSA | 84.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 442.95 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions
What is the IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide?
The IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide (CID 11640800) is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)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-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide?
The canonical SMILES for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide is CCCOCC1CN(/C(=N\C#N)N2CC(N3CCCC3=O)C(c3ccc(Cl)cc3)=N2)C1.
What is the InChIKey of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide?
The InChIKey is VIACBKBJZXIORZ-YYDJUVGSSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-2-10-31-14-16-11-27(12-16)22(25-15-24)29-13-19(28-9-3-4-20(28)30)21(26-29)17-5-7-18(23)8-6-17/h5-8,16,19H,2-4,9-14H2,1H3/b25-22+.
What are the key properties of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide?
[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide has a molecular weight of 442.95 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(propoxymethyl)azetidin-1-yl]methylidene]cyanamide is sourced from PubChem (CID 11640800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).