[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C19H17F3N4O5 — CID 26550527

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 26550527) has the molecular formula C19H17F3N4O5 and a molecular weight of 438.36 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• PubChem CID: 26550527
• Molecular Formula: C19H17F3N4O5
• Molecular Weight: 438.36 g/mol
• Exact Mass: 438.12
• IUPAC Name: [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• SMILES: C=CCNC(=O)NC(=O)COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
• InChI: InChI=1S/C19H17F3N4O5/c1-3-7-23-18(30)24-15(28)10-31-17(29)16-14(27)8-11(2)26(25-16)13-6-4-5-12(9-13)19(20,21)22/h3-6,8-9H,1,7,10H2,2H3,(H2,23,24,28,30)
• InChIKey: GDRJRLQRPZENFH-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.36
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 26550527) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.

What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

The InChIKey is GDRJRLQRPZENFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O5/c1-3-7-23-18(30)24-15(28)10-31-17(29)16-14(27)8-11(2)26(25-16)13-6-4-5-12(9-13)19(20,21)22/h3-6,8-9H,1,7,10H2,2H3,(H2,23,24,28,30).

What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 26550527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).