3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19ClF2N4O6S — CID 3433761

About 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3433761) has the molecular formula C19H19ClF2N4O6S and a molecular weight of 504.90 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 3433761
• Molecular Formula: C19H19ClF2N4O6S
• Molecular Weight: 504.90 g/mol
• Exact Mass: 504.07
• IUPAC Name: 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)c(Cl)c3C3CC3)C2SC1
• InChI: InChI=1S/C19H19ClF2N4O6S/c1-7(27)32-5-9-6-33-18-13(17(29)26(18)15(9)19(30)31)23-10(28)4-25-14(8-2-3-8)11(20)12(24-25)16(21)22/h8,13,16,18H,2-6H2,1H3,(H,23,28)(H,30,31)
• InChIKey: HNETYTVYQRECAI-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.90
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3433761) is 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)c(Cl)c3C3CC3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HNETYTVYQRECAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O6S/c1-7(27)32-5-9-6-33-18-13(17(29)26(18)15(9)19(30)31)23-10(28)4-25-14(8-2-3-8)11(20)12(24-25)16(21)22/h8,13,16,18H,2-6H2,1H3,(H,23,28)(H,30,31).

What are the key properties of 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 504.90 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3433761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).