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

C20H23FN4O5 — CID 46279306

IUPACethyl 5-(4-fluorophenyl)-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(F)cc1)C2=O
InChIInChI=1S/C20H23FN4O5/c1-4-30-18(27)15-11-16-17(26)25(14-7-5-13(21)6-8-14)20(2,12-24(16)23-15)19(28)22-9-10-29-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,28)
InChIKeyQEZSHOYPSFYACR-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.38
Rot. Bonds7

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

ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279306) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279306
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Nameethyl 5-(4-fluorophenyl)-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(F)cc1)C2=O
InChIInChI=1S/C20H23FN4O5/c1-4-30-18(27)15-11-16-17(26)25(14-7-5-13(21)6-8-14)20(2,12-24(16)23-15)19(28)22-9-10-29-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,28)
InChIKeyQEZSHOYPSFYACR-UHFFFAOYSA-N
XLogP1.38
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.38
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-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279306) is ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-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(F)cc1)C2=O.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is QEZSHOYPSFYACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5/c1-4-30-18(27)15-11-16-17(26)25(14-7-5-13(21)6-8-14)20(2,12-24(16)23-15)19(28)22-9-10-29-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,28).
What are the key properties of ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).