ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide

C47H67ClN6O8 — CID 162076126

About ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide

ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 162076126) has the molecular formula C47H67ClN6O8 and a molecular weight of 879.54 g/mol. Its IUPAC name is ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 162076126
• Molecular Formula: C47H67ClN6O8
• Molecular Weight: 879.54 g/mol
• Exact Mass: 878.47
• IUPAC Name: ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
• SMILES: C.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)N(C(=O)c1c(C)nn(C)c1C)c1ccccc1C(C)CC(C)C.Cc1nn(C)c(C)c1C(=O)Nc1ccccc1C(C)CC(C)C
• InChI: InChI=1S/C23H31N3O4.C19H27N3O.C4H5ClO3.CH4/c1-8-30-23(29)22(28)26(21(27)20-16(5)24-25(7)17(20)6)19-12-10-9-11-18(19)15(4)13-14(2)3;1-12(2)11-13(3)16-9-7-8-10-17(16)20-19(23)18-14(4)21-22(6)15(18)5;1-2-8-4(7)3(5)6;/h9-12,14-15H,8,13H2,1-7H3;7-10,12-13H,11H2,1-6H3,(H,20,23);2H2,1H3;1H4
• InChIKey: ZBSMXARTWVIDLF-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 171.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.54
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide (CID 162076126) is ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide is C.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)N(C(=O)c1c(C)nn(C)c1C)c1ccccc1C(C)CC(C)C.Cc1nn(C)c(C)c1C(=O)Nc1ccccc1C(C)CC(C)C.

What is the InChIKey of ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide?

The InChIKey is ZBSMXARTWVIDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4.C19H27N3O.C4H5ClO3.CH4/c1-8-30-23(29)22(28)26(21(27)20-16(5)24-25(7)17(20)6)19-12-10-9-11-18(19)15(4)13-14(2)3;1-12(2)11-13(3)16-9-7-8-10-17(16)20-19(23)18-14(4)21-22(6)15(18)5;1-2-8-4(7)3(5)6;/h9-12,14-15H,8,13H2,1-7H3;7-10,12-13H,11H2,1-6H3,(H,20,23);2H2,1H3;1H4.

What are the key properties of ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide?

ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 879.54 g/mol, XLogP of 9.31, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162076126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).