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

C19H17BrClF4N3O2 — CID 152642068

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

4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 152642068) has the molecular formula C19H17BrClF4N3O2 and a molecular weight of 510.71 g/mol. Its IUPAC name is 4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 152642068
• Molecular Formula: C19H17BrClF4N3O2
• Molecular Weight: 510.71 g/mol
• Exact Mass: 509.01
• IUPAC Name: 4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCn1ncc(-c2onc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F
• InChI: InChI=1S/C19H17BrClF4N3O2/c1-18(2,29)6-7-28-17(19(23,24)25)11(9-26-28)16-10(8-20)15(27-30-16)14-12(21)4-3-5-13(14)22/h3-5,9,29H,6-8H2,1-2H3
• InChIKey: ZFTWPVSLPWCFMR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	6.07
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 4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 152642068) is 4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

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

The canonical SMILES for 4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2onc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F.

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

The InChIKey is ZFTWPVSLPWCFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF4N3O2/c1-18(2,29)6-7-28-17(19(23,24)25)11(9-26-28)16-10(8-20)15(27-30-16)14-12(21)4-3-5-13(14)22/h3-5,9,29H,6-8H2,1-2H3.

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

4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 510.71 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 152642068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).