1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

C23H27FN6O3 — CID 135226432

About 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135226432) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• PubChem CID: 135226432
• Molecular Formula: C23H27FN6O3
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.21
• IUPAC Name: 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C23H27FN6O3/c1-15-16(2)28-30(18-7-5-4-6-8-18)22(15)27-23(31)26-19-14-29(11-12-32-3)33-21(19)17-9-10-25-20(24)13-17/h4-10,13,19,21H,11-12,14H2,1-3H3,(H2,26,27,31)/t19-,21+/m1/s1
• InChIKey: BXMQUKHFTKWVBA-CTNGQTDRSA-N
• XLogP: 3.15
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135226432) is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

What is the SMILES notation for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The canonical SMILES for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

What is the InChIKey of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The InChIKey is BXMQUKHFTKWVBA-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-15-16(2)28-30(18-7-5-4-6-8-18)22(15)27-23(31)26-19-14-29(11-12-32-3)33-21(19)17-9-10-25-20(24)13-17/h4-10,13,19,21H,11-12,14H2,1-3H3,(H2,26,27,31)/t19-,21+/m1/s1.

What are the key properties of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 454.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135226432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).