ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C23H29FN4O4 — CID 46260950

IUPACethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(c1ccc(F)cc1C)C2=O
InChIInChI=1S/C23H29FN4O4/c1-6-32-21(30)17-12-19-20(29)28(18-8-7-16(24)11-15(18)4)23(5,13-27(19)26-17)22(31)25-10-9-14(2)3/h7-8,11-12,14H,6,9-10,13H2,1-5H3,(H,25,31)
InChIKeyLTZBYQMWFHHFEN-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.09
Rot. Bonds7

About ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260950) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260950
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nameethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(c1ccc(F)cc1C)C2=O
InChIInChI=1S/C23H29FN4O4/c1-6-32-21(30)17-12-19-20(29)28(18-8-7-16(24)11-15(18)4)23(5,13-27(19)26-17)22(31)25-10-9-14(2)3/h7-8,11-12,14H,6,9-10,13H2,1-5H3,(H,25,31)
InChIKeyLTZBYQMWFHHFEN-UHFFFAOYSA-N
XLogP3.09
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260950) is ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(c1ccc(F)cc1C)C2=O.
What is the InChIKey of ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is LTZBYQMWFHHFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-6-32-21(30)17-12-19-20(29)28(18-8-7-16(24)11-15(18)4)23(5,13-27(19)26-17)22(31)25-10-9-14(2)3/h7-8,11-12,14H,6,9-10,13H2,1-5H3,(H,25,31).
What are the key properties of ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).