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

C23H16Cl2F5N3O4 — CID 169239013

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

[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol (PubChem CID 169239013) has the molecular formula C23H16Cl2F5N3O4 and a molecular weight of 564.29 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol.

Molecular Properties

• Compound Name: [3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol
• PubChem CID: 169239013
• Molecular Formula: C23H16Cl2F5N3O4
• Molecular Weight: 564.29 g/mol
• Exact Mass: 563.04
• IUPAC Name: [3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol
• SMILES: CC(C)OC(O)(O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cc(F)cc(Cl)c2)c1C(F)(F)F
• InChI: InChI=1S/C23H16Cl2F5N3O4/c1-10(2)36-23(34,35)18-19(17-15(25)4-3-5-16(17)27)32-37-20(18)14-9-31-33(21(14)22(28,29)30)13-7-11(24)6-12(26)8-13/h3-10,34-35H,1-2H3
• InChIKey: SYOUZHDQWCXXNG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.29
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol (CID 169239013) is [3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol.

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

The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol is CC(C)OC(O)(O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cc(F)cc(Cl)c2)c1C(F)(F)F.

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

The InChIKey is SYOUZHDQWCXXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F5N3O4/c1-10(2)36-23(34,35)18-19(17-15(25)4-3-5-16(17)27)32-37-20(18)14-9-31-33(21(14)22(28,29)30)13-7-11(24)6-12(26)8-13/h3-10,34-35H,1-2H3.

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

[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol has a molecular weight of 564.29 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol is sourced from PubChem (CID 169239013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).