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

C23H28N4O6 — CID 92734950

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

ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92734950) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92734950
• Molecular Formula: C23H28N4O6
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.20
• IUPAC Name: ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCCC(C)C)N(c1ccc3c(c1)OCO3)C2=O
• InChI: InChI=1S/C23H28N4O6/c1-5-31-21(29)16-11-17-20(28)27(15-6-7-18-19(10-15)33-13-32-18)23(4,12-26(17)25-16)22(30)24-9-8-14(2)3/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,24,30)/t23-/m0/s1
• InChIKey: GLHCFCZGDFRCFA-QHCPKHFHSA-N
• XLogP: 2.37
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92734950) is ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

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

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

The InChIKey is GLHCFCZGDFRCFA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-5-31-21(29)16-11-17-20(28)27(15-6-7-18-19(10-15)33-13-32-18)23(4,12-26(17)25-16)22(30)24-9-8-14(2)3/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,24,30)/t23-/m0/s1.

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

ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92734950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).