About methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate
methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate (PubChem CID 158695304) has the molecular formula C50H55ClN6O10
and a molecular weight of 935.47 g/mol. Its IUPAC name is methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate.
Molecular Properties
| Compound Name | methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate |
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| PubChem CID | 158695304 |
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| Molecular Formula | C50H55ClN6O10 |
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| Molecular Weight | 935.47 g/mol |
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| Exact Mass | 934.37 |
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| IUPAC Name | methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate |
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| SMILES | CCOC(=O)Cc1c(C(CCC(=O)OC)c2ccc(C(=O)OC)cc2C)c(-c2ccccn2)nn1C.COC(=O)CCC(c1ccc(C(=O)OC)cc1C)c1c(-c2ccccn2)nn(C)c1Cl |
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| InChI | InChI=1S/C27H31N3O6.C23H24ClN3O4/c1-6-36-24(32)16-22-25(26(29-30(22)3)21-9-7-8-14-28-21)20(12-13-23(31)34-4)19-11-10-18(15-17(19)2)27(33)35-5;1-14-13-15(23(29)31-4)8-9-16(14)17(10-11-19(28)30-3)20-21(26-27(2)22(20)24)18-7-5-6-12-25-18/h7-11,14-15,20H,6,12-13,16H2,1-5H3;5-9,12-13,17H,10-11H2,1-4H3 |
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| InChIKey | IGWBLVZAYCAJTG-UHFFFAOYSA-N |
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| XLogP | 8.08 |
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| TPSA | 192.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 935.47 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate (CID 158695304) is methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate is CCOC(=O)Cc1c(C(CCC(=O)OC)c2ccc(C(=O)OC)cc2C)c(-c2ccccn2)nn1C.COC(=O)CCC(c1ccc(C(=O)OC)cc1C)c1c(-c2ccccn2)nn(C)c1Cl.
What is the InChIKey of methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate?
The InChIKey is IGWBLVZAYCAJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6.C23H24ClN3O4/c1-6-36-24(32)16-22-25(26(29-30(22)3)21-9-7-8-14-28-21)20(12-13-23(31)34-4)19-11-10-18(15-17(19)2)27(33)35-5;1-14-13-15(23(29)31-4)8-9-16(14)17(10-11-19(28)30-3)20-21(26-27(2)22(20)24)18-7-5-6-12-25-18/h7-11,14-15,20H,6,12-13,16H2,1-5H3;5-9,12-13,17H,10-11H2,1-4H3.
What are the key properties of methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate?
methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate has a molecular weight of 935.47 g/mol, XLogP of 8.08, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate;methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate is sourced from PubChem (CID 158695304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).