ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate

C18H19N7O7 — CID 158461577

About ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 158461577) has the molecular formula C18H19N7O7 and a molecular weight of 445.39 g/mol. Its IUPAC name is ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate
• PubChem CID: 158461577
• Molecular Formula: C18H19N7O7
• Molecular Weight: 445.39 g/mol
• Exact Mass: 445.13
• IUPAC Name: ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1nc2c(cnn2C)c(=O)[nH]1.CCOC(=O)c1nc2c(cnn2C)c(=O)o1
• InChI: InChI=1S/C9H10N4O3.C9H9N3O4/c1-3-16-9(15)6-11-7-5(8(14)12-6)4-10-13(7)2;1-3-15-9(14)7-11-6-5(8(13)16-7)4-10-12(6)2/h4H,3H2,1-2H3,(H,11,12,14);4H,3H2,1-2H3
• InChIKey: HFFWRAYFGDAUEN-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 177.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.39
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate (CID 158461577) is ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc2c(cnn2C)c(=O)[nH]1.CCOC(=O)c1nc2c(cnn2C)c(=O)o1.

What is the InChIKey of ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate?

The InChIKey is HFFWRAYFGDAUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3.C9H9N3O4/c1-3-16-9(15)6-11-7-5(8(14)12-6)4-10-13(7)2;1-3-15-9(14)7-11-6-5(8(13)16-7)4-10-12(6)2/h4H,3H2,1-2H3,(H,11,12,14);4H,3H2,1-2H3.

What are the key properties of ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate?

ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 445.39 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 158461577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).