About N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide
N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide (PubChem CID 138716775) has the molecular formula C22H26F3N7O3S
and a molecular weight of 525.56 g/mol. Its IUPAC name is N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide.
Molecular Properties
| Compound Name | N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide |
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| PubChem CID | 138716775 |
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| Molecular Formula | C22H26F3N7O3S |
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| Molecular Weight | 525.56 g/mol |
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| Exact Mass | 525.18 |
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| IUPAC Name | N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide |
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| SMILES | C=N/C=N/C(=C\C)c1ccc(CN2CCN(C(=O)n3cc(NS(C)(=O)=O)cn3)CC2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C22H26F3N7O3S/c1-4-20(27-15-26-2)16-5-6-17(19(11-16)22(23,24)25)13-30-7-9-31(10-8-30)21(33)32-14-18(12-28-32)29-36(3,34)35/h4-6,11-12,14-15,29H,2,7-10,13H2,1,3H3/b20-4-,27-15+ |
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| InChIKey | YKLGRKFBAXQAKZ-QSVQSSIHSA-N |
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| XLogP | 3.15 |
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| TPSA | 112.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 525.56 |
| LogP ≤ 5 | 3.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide?
The IUPAC name of N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide (CID 138716775) is N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide is C=N/C=N/C(=C\C)c1ccc(CN2CCN(C(=O)n3cc(NS(C)(=O)=O)cn3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide?
The InChIKey is YKLGRKFBAXQAKZ-QSVQSSIHSA-N. The full InChI is InChI=1S/C22H26F3N7O3S/c1-4-20(27-15-26-2)16-5-6-17(19(11-16)22(23,24)25)13-30-7-9-31(10-8-30)21(33)32-14-18(12-28-32)29-36(3,34)35/h4-6,11-12,14-15,29H,2,7-10,13H2,1,3H3/b20-4-,27-15+.
What are the key properties of N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide?
N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide has a molecular weight of 525.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[4-[[4-[4-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 138716775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).