(2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C17H13BrClF4N3O2 — CID 154695840

About (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 154695840) has the molecular formula C17H13BrClF4N3O2 and a molecular weight of 482.66 g/mol. Its IUPAC name is (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
• PubChem CID: 154695840
• Molecular Formula: C17H13BrClF4N3O2
• Molecular Weight: 482.66 g/mol
• Exact Mass: 480.98
• IUPAC Name: (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
• SMILES: C[C@@H](O)Cn1ncc(-c2onc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F
• InChI: InChI=1S/C17H13BrClF4N3O2/c1-8(27)7-26-16(17(21,22)23)10(6-24-26)15-9(5-18)14(25-28-15)13-11(19)3-2-4-12(13)20/h2-4,6,8,27H,5,7H2,1H3/t8-/m1/s1
• InChIKey: RULGRRDBCJFEDN-MRVPVSSYSA-N
• XLogP: 5.29
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 154695840) is (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is C[C@@H](O)Cn1ncc(-c2onc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F.

What is the InChIKey of (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The InChIKey is RULGRRDBCJFEDN-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H13BrClF4N3O2/c1-8(27)7-26-16(17(21,22)23)10(6-24-26)15-9(5-18)14(25-28-15)13-11(19)3-2-4-12(13)20/h2-4,6,8,27H,5,7H2,1H3/t8-/m1/s1.

What are the key properties of (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

(2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 482.66 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 154695840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).