ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C22H28N4O5 — CID 46279309

IUPACethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCOC)N(c1ccc(C)cc1C)C2=O
InChIInChI=1S/C22H28N4O5/c1-6-31-20(28)16-12-18-19(27)26(17-8-7-14(2)11-15(17)3)22(4,13-25(18)24-16)21(29)23-9-10-30-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,23,29)
InChIKeyDHLZYKWVUDDHFF-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.86
Rot. Bonds7

About ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279309) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279309
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nameethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCOC)N(c1ccc(C)cc1C)C2=O
InChIInChI=1S/C22H28N4O5/c1-6-31-20(28)16-12-18-19(27)26(17-8-7-14(2)11-15(17)3)22(4,13-25(18)24-16)21(29)23-9-10-30-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,23,29)
InChIKeyDHLZYKWVUDDHFF-UHFFFAOYSA-N
XLogP1.86
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279309) is ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCOC)N(c1ccc(C)cc1C)C2=O.
What is the InChIKey of ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is DHLZYKWVUDDHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-6-31-20(28)16-12-18-19(27)26(17-8-7-14(2)11-15(17)3)22(4,13-25(18)24-16)21(29)23-9-10-30-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,23,29).
What are the key properties of ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).