About 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide
4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide (PubChem CID 46226287) has the molecular formula C25H24Cl2N6O2
and a molecular weight of 511.41 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide |
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| PubChem CID | 46226287 |
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| Molecular Formula | C25H24Cl2N6O2 |
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| Molecular Weight | 511.41 g/mol |
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| Exact Mass | 510.13 |
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| IUPAC Name | 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide |
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| SMILES | N#CN1CCC(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1 |
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| InChI | InChI=1S/C25H24Cl2N6O2/c26-18-7-5-17(6-8-18)24-19(13-22(29)34)23(31-33(24)21-4-2-1-3-20(21)27)25(35)30-14-16-9-11-32(15-28)12-10-16/h1-8,16H,9-14H2,(H2,29,34)(H,30,35) |
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| InChIKey | JJFLMIAQTRLTSH-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 117.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 511.41 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide (CID 46226287) is 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide is N#CN1CCC(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1.
What is the InChIKey of 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is JJFLMIAQTRLTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O2/c26-18-7-5-17(6-8-18)24-19(13-22(29)34)23(31-33(24)21-4-2-1-3-20(21)27)25(35)30-14-16-9-11-32(15-28)12-10-16/h1-8,16H,9-14H2,(H2,29,34)(H,30,35).
What are the key properties of 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide?
4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 511.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1-cyanopiperidin-4-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 46226287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).