3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C23H13ClF3N5O3 — CID 73442900

About 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 73442900) has the molecular formula C23H13ClF3N5O3 and a molecular weight of 499.84 g/mol. Its IUPAC name is 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 73442900
• Molecular Formula: C23H13ClF3N5O3
• Molecular Weight: 499.84 g/mol
• Exact Mass: 499.07
• IUPAC Name: 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(-c4ccccc4)n[nH]c3=O)c2=O)c1
• InChI: InChI=1S/C23H13ClF3N5O3/c24-16-6-13(10-28)7-17(9-16)35-19-20(23(25,26)27)29-12-32(22(19)34)11-15-8-18(30-31-21(15)33)14-4-2-1-3-5-14/h1-9,12H,11H2,(H,31,33)
• InChIKey: IZLAAVPNQXYFJM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 113.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.84
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 73442900) is 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(-c4ccccc4)n[nH]c3=O)c2=O)c1.

What is the InChIKey of 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is IZLAAVPNQXYFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N5O3/c24-16-6-13(10-28)7-17(9-16)35-19-20(23(25,26)27)29-12-32(22(19)34)11-15-8-18(30-31-21(15)33)14-4-2-1-3-5-14/h1-9,12H,11H2,(H,31,33).

What are the key properties of 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 499.84 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 73442900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).