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

C22H27FN4O4 — CID 46260959

IUPACethyl 5-(4-fluorophenyl)-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)cc1)C2=O
InChIInChI=1S/C22H27FN4O4/c1-5-31-20(29)17-12-18-19(28)27(16-8-6-15(23)7-9-16)22(4,13-26(18)25-17)21(30)24-11-10-14(2)3/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,24,30)
InChIKeyATRZRNYCIPGREP-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.78
Rot. Bonds7

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

ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260959) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260959
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nameethyl 5-(4-fluorophenyl)-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)cc1)C2=O
InChIInChI=1S/C22H27FN4O4/c1-5-31-20(29)17-12-18-19(28)27(16-8-6-15(23)7-9-16)22(4,13-26(18)25-17)21(30)24-11-10-14(2)3/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,24,30)
InChIKeyATRZRNYCIPGREP-UHFFFAOYSA-N
XLogP2.78
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260959) is ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-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)cc1)C2=O.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is ATRZRNYCIPGREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-5-31-20(29)17-12-18-19(28)27(16-8-6-15(23)7-9-16)22(4,13-26(18)25-17)21(30)24-11-10-14(2)3/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,24,30).
What are the key properties of ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).