About tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71535697) has the molecular formula C26H34N6O5
and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate |
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| PubChem CID | 71535697 |
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| Molecular Formula | C26H34N6O5 |
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| Molecular Weight | 510.60 g/mol |
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| Exact Mass | 510.26 |
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| IUPAC Name | tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate |
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| SMILES | CC(C)OC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1 |
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| InChI | InChI=1S/C26H34N6O5/c1-17(2)36-23(34)18-6-8-19(9-7-18)29-22-20(21(28)33)16-32(30-22)26(10-13-27)11-14-31(15-12-26)24(35)37-25(3,4)5/h6-9,16-17H,10-12,14-15H2,1-5H3,(H2,28,33)(H,29,30) |
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| InChIKey | OGDIESVVRIVXSS-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 152.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 510.60 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71535697) is tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)OC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is OGDIESVVRIVXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-17(2)36-23(34)18-6-8-19(9-7-18)29-22-20(21(28)33)16-32(30-22)26(10-13-27)11-14-31(15-12-26)24(35)37-25(3,4)5/h6-9,16-17H,10-12,14-15H2,1-5H3,(H2,28,33)(H,29,30).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71535697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).