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

C25H28N4O4S — CID 46279328

IUPACethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(C)cc1)N(CCc1cccs1)C2=O
InChIInChI=1S/C25H28N4O4S/c1-4-33-23(31)20-14-21-22(30)28(12-11-19-6-5-13-34-19)25(3,16-29(21)27-20)24(32)26-15-18-9-7-17(2)8-10-18/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,26,32)
InChIKeyKDUHBDAFEAYODF-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.20
Rot. Bonds8

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

ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279328) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279328
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Nameethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(C)cc1)N(CCc1cccs1)C2=O
InChIInChI=1S/C25H28N4O4S/c1-4-33-23(31)20-14-21-22(30)28(12-11-19-6-5-13-34-19)25(3,16-29(21)27-20)24(32)26-15-18-9-7-17(2)8-10-18/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,26,32)
InChIKeyKDUHBDAFEAYODF-UHFFFAOYSA-N
XLogP3.20
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279328) is ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(C)cc1)N(CCc1cccs1)C2=O.
What is the InChIKey of ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is KDUHBDAFEAYODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-4-33-23(31)20-14-21-22(30)28(12-11-19-6-5-13-34-19)25(3,16-29(21)27-20)24(32)26-15-18-9-7-17(2)8-10-18/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,26,32).
What are the key properties of ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).