3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

C25H20F3N5O3 — CID 123154432

About 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 123154432) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
• PubChem CID: 123154432
• Molecular Formula: C25H20F3N5O3
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.15
• IUPAC Name: 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n([C@H](C)CO)c2=O)cc1
• InChI: InChI=1S/C25H20F3N5O3/c1-15(14-34)31-23(35)22(21-11-12-30-33(21)19-9-7-18(29-3)8-10-19)16(2)32(24(31)36)20-6-4-5-17(13-20)25(26,27)28/h4-13,15,34H,14H2,1-2H3/t15-/m1/s1
• InChIKey: MBYXCHAJIPCNQP-OAHLLOKOSA-N
• XLogP: 4.28
• TPSA: 86.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

The IUPAC name of 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 123154432) is 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n([C@H](C)CO)c2=O)cc1.

What is the InChIKey of 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

The InChIKey is MBYXCHAJIPCNQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c1-15(14-34)31-23(35)22(21-11-12-30-33(21)19-9-7-18(29-3)8-10-19)16(2)32(24(31)36)20-6-4-5-17(13-20)25(26,27)28/h4-13,15,34H,14H2,1-2H3/t15-/m1/s1.

What are the key properties of 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 495.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 123154432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).