3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H16N5O8S- — CID 4773452

About 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 4773452) has the molecular formula C16H16N5O8S- and a molecular weight of 438.40 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 4773452
• Molecular Formula: C16H16N5O8S-
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.07
• IUPAC Name: 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])C2SC1
• InChI: InChI=1S/C16H17N5O8S/c1-6-11(21(27)28)9(18-19(6)3)13(23)17-10-14(24)20-12(16(25)26)8(4-29-7(2)22)5-30-15(10)20/h10,15H,4-5H2,1-3H3,(H,17,23)(H,25,26)/p-1
• InChIKey: KMWRGWSHLZMDRA-UHFFFAOYSA-M
• XLogP: -1.78
• TPSA: 176.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 4773452) is 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KMWRGWSHLZMDRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N5O8S/c1-6-11(21(27)28)9(18-19(6)3)13(23)17-10-14(24)20-12(16(25)26)8(4-29-7(2)22)5-30-15(10)20/h10,15H,4-5H2,1-3H3,(H,17,23)(H,25,26)/p-1.

What are the key properties of 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 438.40 g/mol, XLogP of -1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 4773452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).