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

C22H28N4O4S — CID 46279248

IUPACethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(CCc1cccs1)C2=O
InChIInChI=1S/C22H28N4O4S/c1-3-30-20(28)17-13-18-19(27)25(11-10-16-9-6-12-31-16)22(2,14-26(18)24-17)21(29)23-15-7-4-5-8-15/h6,9,12-13,15H,3-5,7-8,10-11,14H2,1-2H3,(H,23,29)
InChIKeyOMRPMMIRXBPMKZ-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.64
Rot. Bonds7

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

ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279248) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279248
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Nameethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(CCc1cccs1)C2=O
InChIInChI=1S/C22H28N4O4S/c1-3-30-20(28)17-13-18-19(27)25(11-10-16-9-6-12-31-16)22(2,14-26(18)24-17)21(29)23-15-7-4-5-8-15/h6,9,12-13,15H,3-5,7-8,10-11,14H2,1-2H3,(H,23,29)
InChIKeyOMRPMMIRXBPMKZ-UHFFFAOYSA-N
XLogP2.64
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279248) is ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(CCc1cccs1)C2=O.
What is the InChIKey of ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is OMRPMMIRXBPMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-30-20(28)17-13-18-19(27)25(11-10-16-9-6-12-31-16)22(2,14-26(18)24-17)21(29)23-15-7-4-5-8-15/h6,9,12-13,15H,3-5,7-8,10-11,14H2,1-2H3,(H,23,29).
What are the key properties of ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).