About N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride
N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride (PubChem CID 162318939) has the molecular formula C25H40ClN5O4
and a molecular weight of 510.08 g/mol. Its IUPAC name is N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride |
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| PubChem CID | 162318939 |
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| Molecular Formula | C25H40ClN5O4 |
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| Molecular Weight | 510.08 g/mol |
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| Exact Mass | 509.28 |
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| IUPAC Name | N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride |
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| SMILES | COC(/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)NCCN.Cl |
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| InChI | InChI=1S/C25H39N5O4.ClH/c1-15(2)14-34-25-20(13-28-30(25)7-4-21(33-3)24(32)27-6-5-26)23(31)29-22-18-9-16-8-17(11-18)12-19(22)10-16;/h4,7,13,15-19,21-22H,5-6,8-12,14,26H2,1-3H3,(H,27,32)(H,29,31);1H/b7-4+; |
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| InChIKey | BOBRJRJEYSELRI-KQGICBIGSA-N |
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| XLogP | 2.45 |
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| TPSA | 120.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.08 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride (CID 162318939) is N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride is COC(/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)NCCN.Cl.
What is the InChIKey of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is BOBRJRJEYSELRI-KQGICBIGSA-N. The full InChI is InChI=1S/C25H39N5O4.ClH/c1-15(2)14-34-25-20(13-28-30(25)7-4-21(33-3)24(32)27-6-5-26)23(31)29-22-18-9-16-8-17(11-18)12-19(22)10-16;/h4,7,13,15-19,21-22H,5-6,8-12,14,26H2,1-3H3,(H,27,32)(H,29,31);1H/b7-4+;.
What are the key properties of N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride?
N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 162318939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).