7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C24H27ClN4O6 — CID 78055666

About 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 78055666) has the molecular formula C24H27ClN4O6 and a molecular weight of 502.96 g/mol. Its IUPAC name is 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• PubChem CID: 78055666
• Molecular Formula: C24H27ClN4O6
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.16
• IUPAC Name: 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc(C(=O)O)nn2c1-c1ccc2c(c1Cl)NCCO2
• InChI: InChI=1S/C24H27ClN4O6/c1-6-33-23(32)21(35-24(3,4)5)17-12(2)27-16-11-14(22(30)31)28-29(16)20(17)13-7-8-15-19(18(13)25)26-9-10-34-15/h7-8,11,21,26H,6,9-10H2,1-5H3,(H,30,31)
• InChIKey: MHZJPLBCIFEVKO-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The IUPAC name of 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 78055666) is 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The canonical SMILES for 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc(C(=O)O)nn2c1-c1ccc2c(c1Cl)NCCO2.

What is the InChIKey of 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The InChIKey is MHZJPLBCIFEVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O6/c1-6-33-23(32)21(35-24(3,4)5)17-12(2)27-16-11-14(22(30)31)28-29(16)20(17)13-7-8-15-19(18(13)25)26-9-10-34-15/h7-8,11,21,26H,6,9-10H2,1-5H3,(H,30,31).

What are the key properties of 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 502.96 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 78055666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).