N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde
C128H126N24O18 — CID 158832775
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde
SMILESC=O.CCOCCc1ccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.Cc1cc(-n2nc(C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)cc2C)nc(C)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(-c3ccccc3)nn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(COc3ccccc3)c2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(Cc3ccccc3)c2)n1
InChIInChI=1S/C28H26N4O4.C28H26N4O3.C25H22N6O3.C25H28N4O4.C21H22N6O3.CH2O/c1-19-15-25(28(35)30-24(26(33)27(29)34)17-20-9-4-2-5-10-20)32(31-19)22-12-8-11-21(16-22)18-36-23-13-6-3-7-14-23;1-19-15-25(28(35)30-24(26(33)27(29)34)18-21-11-6-3-7-12-21)32(31-19)23-14-8-13-22(17-23)16-20-9-4-2-5-10-20;1-16-14-21(25(34)27-20(23(32)24(26)33)15-17-8-4-2-5-9-17)31(30-16)22-13-12-19(28-29-22)18-10-6-3-7-11-18;1-3-33-14-13-18-9-11-20(12-10-18)29-22(15-17(2)28-29)25(32)27-21(23(30)24(26)31)16-19-7-5-4-6-8-19;1-12-9-18(24-14(3)23-12)27-13(2)10-17(26-27)21(30)25-16(19(28)20(22)29)11-15-7-5-4-6-8-15;1-2/h2-16,24H,17-18H2,1H3,(H2,29,34)(H,30,35);2-15,17,24H,16,18H2,1H3,(H2,29,34)(H,30,35);2-14,20H,15H2,1H3,(H2,26,33)(H,27,34);4-12,15,21H,3,13-14,16H2,1-2H3,(H2,26,31)(H,27,32);4-10,16H,11H2,1-3H3,(H2,22,29)(H,25,30);1H2
InChIKeyIXGIIWRXXXYRCD-UHFFFAOYSA-N
MW2288.57 g/mol
LogP11.31
Rot. Bonds45
About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde (PubChem CID 158832775) has the molecular formula C128H126N24O18 and a molecular weight of 2288.57 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde.
Molecular Properties
| Compound Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde |
|---|---|
| PubChem CID | 158832775 |
| Molecular Formula | C128H126N24O18 |
| Molecular Weight | 2288.57 g/mol |
| Exact Mass | 2286.97 |
| IUPAC Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde |
| SMILES | C=O.CCOCCc1ccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.Cc1cc(-n2nc(C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)cc2C)nc(C)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(-c3ccccc3)nn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(COc3ccccc3)c2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(Cc3ccccc3)c2)n1 |
| InChI | InChI=1S/C28H26N4O4.C28H26N4O3.C25H22N6O3.C25H28N4O4.C21H22N6O3.CH2O/c1-19-15-25(28(35)30-24(26(33)27(29)34)17-20-9-4-2-5-10-20)32(31-19)22-12-8-11-21(16-22)18-36-23-13-6-3-7-14-23;1-19-15-25(28(35)30-24(26(33)27(29)34)18-21-11-6-3-7-12-21)32(31-19)23-14-8-13-22(17-23)16-20-9-4-2-5-10-20;1-16-14-21(25(34)27-20(23(32)24(26)33)15-17-8-4-2-5-9-17)31(30-16)22-13-12-19(28-29-22)18-10-6-3-7-11-18;1-3-33-14-13-18-9-11-20(12-10-18)29-22(15-17(2)28-29)25(32)27-21(23(30)24(26)31)16-19-7-5-4-6-8-19;1-12-9-18(24-14(3)23-12)27-13(2)10-17(26-27)21(30)25-16(19(28)20(22)29)11-15-7-5-4-6-8-15;1-2/h2-16,24H,17-18H2,1H3,(H2,29,34)(H,30,35);2-15,17,24H,16,18H2,1H3,(H2,29,34)(H,30,35);2-14,20H,15H2,1H3,(H2,26,33)(H,27,34);4-12,15,21H,3,13-14,16H2,1-2H3,(H2,26,31)(H,27,32);4-10,16H,11H2,1-3H3,(H2,22,29)(H,25,30);1H2 |
| InChIKey | IXGIIWRXXXYRCD-UHFFFAOYSA-N |
| XLogP | 11.31 |
| TPSA | 622.49 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2288.57 |
| LogP ≤ 5 | 11.31 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde (CID 158832775) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde is C=O.CCOCCc1ccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.Cc1cc(-n2nc(C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)cc2C)nc(C)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(-c3ccccc3)nn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(COc3ccccc3)c2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(Cc3ccccc3)c2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde?
The InChIKey is IXGIIWRXXXYRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4.C28H26N4O3.C25H22N6O3.C25H28N4O4.C21H22N6O3.CH2O/c1-19-15-25(28(35)30-24(26(33)27(29)34)17-20-9-4-2-5-10-20)32(31-19)22-12-8-11-21(16-22)18-36-23-13-6-3-7-14-23;1-19-15-25(28(35)30-24(26(33)27(29)34)18-21-11-6-3-7-12-21)32(31-19)23-14-8-13-22(17-23)16-20-9-4-2-5-10-20;1-16-14-21(25(34)27-20(23(32)24(26)33)15-17-8-4-2-5-9-17)31(30-16)22-13-12-19(28-29-22)18-10-6-3-7-11-18;1-3-33-14-13-18-9-11-20(12-10-18)29-22(15-17(2)28-29)25(32)27-21(23(30)24(26)31)16-19-7-5-4-6-8-19;1-12-9-18(24-14(3)23-12)27-13(2)10-17(26-27)21(30)25-16(19(28)20(22)29)11-15-7-5-4-6-8-15;1-2/h2-16,24H,17-18H2,1H3,(H2,29,34)(H,30,35);2-15,17,24H,16,18H2,1H3,(H2,29,34)(H,30,35);2-14,20H,15H2,1H3,(H2,26,33)(H,27,34);4-12,15,21H,3,13-14,16H2,1-2H3,(H2,26,31)(H,27,32);4-10,16H,11H2,1-3H3,(H2,22,29)(H,25,30);1H2.
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde has a molecular weight of 2288.57 g/mol, XLogP of 11.31, 45 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-benzylphenyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-ethoxyethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[3-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxamide;formaldehyde is sourced from PubChem (CID 158832775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158832775 — identifiers, structure, computed properties (public domain)
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