About methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate
methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate (PubChem CID 70846342) has the molecular formula C23H36N4O4
and a molecular weight of 432.57 g/mol. Its IUPAC name is methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate |
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| PubChem CID | 70846342 |
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| Molecular Formula | C23H36N4O4 |
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| Molecular Weight | 432.57 g/mol |
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| Exact Mass | 432.27 |
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| IUPAC Name | methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate |
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| SMILES | COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CCC(C)(CC2)C3)c1OCC(C)C |
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| InChI | InChI=1S/C23H36N4O4/c1-16(2)14-31-19-17(18(28)25-23-9-7-22(5,15-23)8-10-23)13-24-27(19)12-11-21(3,4)26-20(29)30-6/h11-13,16H,7-10,14-15H2,1-6H3,(H,25,28)(H,26,29)/b12-11+ |
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| InChIKey | UOAUQAOGBWGZMA-VAWYXSNFSA-N |
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| XLogP | 3.98 |
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| TPSA | 94.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 432.57 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate (CID 70846342) is methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CCC(C)(CC2)C3)c1OCC(C)C.
What is the InChIKey of methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate?
The InChIKey is UOAUQAOGBWGZMA-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-16(2)14-31-19-17(18(28)25-23-9-7-22(5,15-23)8-10-23)13-24-27(19)12-11-21(3,4)26-20(29)30-6/h11-13,16H,7-10,14-15H2,1-6H3,(H,25,28)(H,26,29)/b12-11+.
What are the key properties of methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate?
methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate has a molecular weight of 432.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate is sourced from PubChem (CID 70846342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).