methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H25ClFN3O4 — CID 123347957

About methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123347957) has the molecular formula C26H25ClFN3O4 and a molecular weight of 497.95 g/mol. Its IUPAC name is methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123347957
• Molecular Formula: C26H25ClFN3O4
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.15
• IUPAC Name: methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)nc2cc(-c3cccc(-c4ccc(F)cc4O)c3)nn2c1Cl
• InChI: InChI=1S/C26H25ClFN3O4/c1-14-22(23(25(33)34-5)35-26(2,3)4)24(27)31-21(29-14)13-19(30-31)16-8-6-7-15(11-16)18-10-9-17(28)12-20(18)32/h6-13,23,32H,1-5H3
• InChIKey: FUNLTLCPACJQEB-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123347957) is methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)nc2cc(-c3cccc(-c4ccc(F)cc4O)c3)nn2c1Cl.

What is the InChIKey of methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is FUNLTLCPACJQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O4/c1-14-22(23(25(33)34-5)35-26(2,3)4)24(27)31-21(29-14)13-19(30-31)16-8-6-7-15(11-16)18-10-9-17(28)12-20(18)32/h6-13,23,32H,1-5H3.

What are the key properties of methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 497.95 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123347957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).