About tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid
tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid (PubChem CID 118116845) has the molecular formula C25H26ClFN4O4
and a molecular weight of 500.96 g/mol. Its IUPAC name is tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid.
Molecular Properties
| Compound Name | tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid |
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| PubChem CID | 118116845 |
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| Molecular Formula | C25H26ClFN4O4 |
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| Molecular Weight | 500.96 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid |
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| SMILES | CC(C)(C)N(C(=O)O)c1ccccc1NC(=O)/C=C/c1cnn(CCOc2cc(F)cc(Cl)c2)c1 |
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| InChI | InChI=1S/C25H26ClFN4O4/c1-25(2,3)31(24(33)34)22-7-5-4-6-21(22)29-23(32)9-8-17-15-28-30(16-17)10-11-35-20-13-18(26)12-19(27)14-20/h4-9,12-16H,10-11H2,1-3H3,(H,29,32)(H,33,34)/b9-8+ |
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| InChIKey | SDZDXYBGYHFIKB-CMDGGOBGSA-N |
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| XLogP | 5.69 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.96 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid (CID 118116845) is tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccccc1NC(=O)/C=C/c1cnn(CCOc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The InChIKey is SDZDXYBGYHFIKB-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-25(2,3)31(24(33)34)22-7-5-4-6-21(22)29-23(32)9-8-17-15-28-30(16-17)10-11-35-20-13-18(26)12-19(27)14-20/h4-9,12-16H,10-11H2,1-3H3,(H,29,32)(H,33,34)/b9-8+.
What are the key properties of tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid has a molecular weight of 500.96 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 118116845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).