methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate

C20H17ClF4N4O6 — CID 22982526

About methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate

methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate (PubChem CID 22982526) has the molecular formula C20H17ClF4N4O6 and a molecular weight of 520.82 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate
• PubChem CID: 22982526
• Molecular Formula: C20H17ClF4N4O6
• Molecular Weight: 520.82 g/mol
• Exact Mass: 520.08
• IUPAC Name: methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1n[nH]c(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C20H17ClF4N4O6/c1-8-16(17(27-26-8)34-9(2)18(31)33-4)35-13-6-12(11(22)5-10(13)21)29-15(30)7-14(20(23,24)25)28(3)19(29)32/h5-7,9H,1-4H3,(H,26,27)/t9-/m1/s1
• InChIKey: YPFLKTGTFAPPNI-SECBINFHSA-N
• XLogP: 3.11
• TPSA: 117.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.82
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate?

The IUPAC name of methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate (CID 22982526) is methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate.

What is the SMILES notation for methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate?

The canonical SMILES for methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate is COC(=O)[C@@H](C)Oc1n[nH]c(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

What is the InChIKey of methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate?

The InChIKey is YPFLKTGTFAPPNI-SECBINFHSA-N. The full InChI is InChI=1S/C20H17ClF4N4O6/c1-8-16(17(27-26-8)34-9(2)18(31)33-4)35-13-6-12(11(22)5-10(13)21)29-15(30)7-14(20(23,24)25)28(3)19(29)32/h5-7,9H,1-4H3,(H,26,27)/t9-/m1/s1.

What are the key properties of methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate?

methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate has a molecular weight of 520.82 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate is sourced from PubChem (CID 22982526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).