About methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 25168407) has the molecular formula C23H35N5O5
and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate |
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| PubChem CID | 25168407 |
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| Molecular Formula | C23H35N5O5 |
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| Molecular Weight | 461.56 g/mol |
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| Exact Mass | 461.26 |
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| IUPAC Name | methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate |
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| SMILES | COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CCC(C(N)=O)(CC2)C3)c1OCC(C)C |
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| InChI | InChI=1S/C23H35N5O5/c1-15(2)13-33-18-16(12-25-28(18)11-10-21(3,4)27-20(31)32-5)17(29)26-23-8-6-22(14-23,7-9-23)19(24)30/h10-12,15H,6-9,13-14H2,1-5H3,(H2,24,30)(H,26,29)(H,27,31)/b11-10+ |
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| InChIKey | DAOZEGKILWQTPH-ZHACJKMWSA-N |
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| XLogP | 2.44 |
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| TPSA | 137.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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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 | 461.56 |
| LogP ≤ 5 | 2.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 25168407) is methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CCC(C(N)=O)(CC2)C3)c1OCC(C)C.
What is the InChIKey of methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is DAOZEGKILWQTPH-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H35N5O5/c1-15(2)13-33-18-16(12-25-28(18)11-10-21(3,4)27-20(31)32-5)17(29)26-23-8-6-22(14-23,7-9-23)19(24)30/h10-12,15H,6-9,13-14H2,1-5H3,(H2,24,30)(H,26,29)(H,27,31)/b11-10+.
What are the key properties of methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 25168407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).