4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile

C27H24F3N5O3 — CID 86723901

About 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile

4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile (PubChem CID 86723901) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile
• PubChem CID: 86723901
• Molecular Formula: C27H24F3N5O3
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.18
• IUPAC Name: 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile
• SMILES: CC(C)n1c(=O)c(-c2c(C(C)(C)O)cnn2-c2ccc(C#N)cc2)cn(-c2cccc(C(F)(F)F)c2)c1=O
• InChI: InChI=1S/C27H24F3N5O3/c1-16(2)34-24(36)21(15-33(25(34)37)20-7-5-6-18(12-20)27(28,29)30)23-22(26(3,4)38)14-32-35(23)19-10-8-17(13-31)9-11-19/h5-12,14-16,38H,1-4H3
• InChIKey: LUMBPGAEZMXBJD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile?

The IUPAC name of 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile (CID 86723901) is 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile.

What is the SMILES notation for 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile?

The canonical SMILES for 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile is CC(C)n1c(=O)c(-c2c(C(C)(C)O)cnn2-c2ccc(C#N)cc2)cn(-c2cccc(C(F)(F)F)c2)c1=O.

What is the InChIKey of 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile?

The InChIKey is LUMBPGAEZMXBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-16(2)34-24(36)21(15-33(25(34)37)20-7-5-6-18(12-20)27(28,29)30)23-22(26(3,4)38)14-32-35(23)19-10-8-17(13-31)9-11-19/h5-12,14-16,38H,1-4H3.

What are the key properties of 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile?

4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 523.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 86723901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).