About methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 25168957) has the molecular formula C25H37N5O4
and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate |
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| PubChem CID | 25168957 |
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| Molecular Formula | C25H37N5O4 |
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| Molecular Weight | 471.60 g/mol |
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| Exact Mass | 471.28 |
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| IUPAC Name | methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)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)NC2C3CCCC2CC(C#N)C3)c1OCC(C)C |
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| InChI | InChI=1S/C25H37N5O4/c1-16(2)15-34-23-20(14-27-30(23)10-9-25(3,4)29-24(32)33-5)22(31)28-21-18-7-6-8-19(21)12-17(11-18)13-26/h9-10,14,16-19,21H,6-8,11-12,15H2,1-5H3,(H,28,31)(H,29,32)/b10-9+ |
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| InChIKey | HMGIKKZEDFDHMU-MDZDMXLPSA-N |
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| XLogP | 3.97 |
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| TPSA | 118.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 471.60 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)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-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 25168957) is methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)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-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)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)NC2C3CCCC2CC(C#N)C3)c1OCC(C)C.
What is the InChIKey of methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is HMGIKKZEDFDHMU-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-16(2)15-34-23-20(14-27-30(23)10-9-25(3,4)29-24(32)33-5)22(31)28-21-18-7-6-8-19(21)12-17(11-18)13-26/h9-10,14,16-19,21H,6-8,11-12,15H2,1-5H3,(H,28,31)(H,29,32)/b10-9+.
What are the key properties of methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 471.60 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 25168957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).