ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

About ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92745205) has the molecular formula C22H26N4O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name	ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID	92745205
Molecular Formula	C22H26N4O7
Molecular Weight	458.47 g/mol
Exact Mass	458.18
IUPAC Name	ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILES	CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCCCOC)N(c1ccc3c(c1)OCO3)C2=O
InChI	InChI=1S/C22H26N4O7/c1-4-31-20(28)15-11-16-19(27)26(14-6-7-17-18(10-14)33-13-32-17)22(2,12-25(16)24-15)21(29)23-8-5-9-30-3/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,23,29)/t22-/m1/s1
InChIKey	PSGULEAYAXFYFR-JOCHJYFZSA-N
XLogP	1.36
TPSA	121.22 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92745205) is ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCCCOC)N(c1ccc3c(c1)OCO3)C2=O.

What is the InChIKey of ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The InChIKey is PSGULEAYAXFYFR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N4O7/c1-4-31-20(28)15-11-16-19(27)26(14-6-7-17-18(10-14)33-13-32-17)22(2,12-25(16)24-15)21(29)23-8-5-9-30-3/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,23,29)/t22-/m1/s1.

What are the key properties of ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92745205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).