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

C26H22F3N5O3 — CID 123230023

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

5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 123230023) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
• PubChem CID: 123230023
• Molecular Formula: C26H22F3N5O3
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.17
• IUPAC Name: 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-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)COC)c2=O)cc1
• InChI: InChI=1S/C26H22F3N5O3/c1-16(15-37-4)32-24(35)23(22-12-13-31-34(22)20-10-8-19(30-3)9-11-20)17(2)33(25(32)36)21-7-5-6-18(14-21)26(27,28)29/h5-14,16H,15H2,1-2,4H3/t16-/m1/s1
• InChIKey: ODZJOCQKGLHMBN-MRXNPFEDSA-N
• XLogP: 4.94
• TPSA: 75.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
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 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 123230023) is 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-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)COC)c2=O)cc1.

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

The InChIKey is ODZJOCQKGLHMBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-16(15-37-4)32-24(35)23(22-12-13-31-34(22)20-10-8-19(30-3)9-11-20)17(2)33(25(32)36)21-7-5-6-18(14-21)26(27,28)29/h5-14,16H,15H2,1-2,4H3/t16-/m1/s1.

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

5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 509.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 123230023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).