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

C24H32N4O4S — CID 46279231

IUPACethyl 6-(cycloheptylcarbamoyl)-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)NC1CCCCCC1)N(CCc1cccs1)C2=O
InChIInChI=1S/C24H32N4O4S/c1-3-32-22(30)19-15-20-21(29)27(13-12-18-11-8-14-33-18)24(2,16-28(20)26-19)23(31)25-17-9-6-4-5-7-10-17/h8,11,14-15,17H,3-7,9-10,12-13,16H2,1-2H3,(H,25,31)
InChIKeyVMFSGVNRAIHPHA-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.42
Rot. Bonds7

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

ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279231) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279231
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Nameethyl 6-(cycloheptylcarbamoyl)-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)NC1CCCCCC1)N(CCc1cccs1)C2=O
InChIInChI=1S/C24H32N4O4S/c1-3-32-22(30)19-15-20-21(29)27(13-12-18-11-8-14-33-18)24(2,16-28(20)26-19)23(31)25-17-9-6-4-5-7-10-17/h8,11,14-15,17H,3-7,9-10,12-13,16H2,1-2H3,(H,25,31)
InChIKeyVMFSGVNRAIHPHA-UHFFFAOYSA-N
XLogP3.42
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279231) is ethyl 6-(cycloheptylcarbamoyl)-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-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cycloheptylcarbamoyl)-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)NC1CCCCCC1)N(CCc1cccs1)C2=O.
What is the InChIKey of ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is VMFSGVNRAIHPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-3-32-22(30)19-15-20-21(29)27(13-12-18-11-8-14-33-18)24(2,16-28(20)26-19)23(31)25-17-9-6-4-5-7-10-17/h8,11,14-15,17H,3-7,9-10,12-13,16H2,1-2H3,(H,25,31).
What are the key properties of ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).