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

C22H25FN4O4 — CID 50758844

IUPACethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(c1ccccc1F)C2=O
InChIInChI=1S/C22H25FN4O4/c1-3-31-20(29)16-12-18-19(28)27(17-11-7-6-10-15(17)23)22(2,13-26(18)25-16)21(30)24-14-8-4-5-9-14/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,30)
InChIKeyGIYJXNJIVGLLRG-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.68
Rot. Bonds5

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

ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758844) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758844
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Nameethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(c1ccccc1F)C2=O
InChIInChI=1S/C22H25FN4O4/c1-3-31-20(29)16-12-18-19(28)27(17-11-7-6-10-15(17)23)22(2,13-26(18)25-16)21(30)24-14-8-4-5-9-14/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,30)
InChIKeyGIYJXNJIVGLLRG-UHFFFAOYSA-N
XLogP2.68
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758844) is ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(c1ccccc1F)C2=O.
What is the InChIKey of ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is GIYJXNJIVGLLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-3-31-20(29)16-12-18-19(28)27(17-11-7-6-10-15(17)23)22(2,13-26(18)25-16)21(30)24-14-8-4-5-9-14/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,30).
What are the key properties of ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).