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

C22H30N4O4S — CID 46260972

IUPACethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(CCc1cccs1)C2=O
InChIInChI=1S/C22H30N4O4S/c1-5-30-20(28)17-13-18-19(27)25(11-9-16-7-6-12-31-16)22(4,14-26(18)24-17)21(29)23-10-8-15(2)3/h6-7,12-13,15H,5,8-11,14H2,1-4H3,(H,23,29)
InChIKeyRFKSCXRVVZVVIZ-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.74
Rot. Bonds9

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

ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260972) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260972
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Nameethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(CCc1cccs1)C2=O
InChIInChI=1S/C22H30N4O4S/c1-5-30-20(28)17-13-18-19(27)25(11-9-16-7-6-12-31-16)22(4,14-26(18)24-17)21(29)23-10-8-15(2)3/h6-7,12-13,15H,5,8-11,14H2,1-4H3,(H,23,29)
InChIKeyRFKSCXRVVZVVIZ-UHFFFAOYSA-N
XLogP2.74
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.74
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-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260972) is ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-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-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(CCc1cccs1)C2=O.
What is the InChIKey of ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is RFKSCXRVVZVVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-5-30-20(28)17-13-18-19(27)25(11-9-16-7-6-12-31-16)22(4,14-26(18)24-17)21(29)23-10-8-15(2)3/h6-7,12-13,15H,5,8-11,14H2,1-4H3,(H,23,29).
What are the key properties of ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).