4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole

C29H22F5N3O4S — CID 122586002

About 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole

4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 122586002) has the molecular formula C29H22F5N3O4S and a molecular weight of 603.57 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole
• PubChem CID: 122586002
• Molecular Formula: C29H22F5N3O4S
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.13
• IUPAC Name: 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole
• SMILES: Cc1nc(-c2ccc(OC(F)F)cc2)c(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2nc(C(F)(F)F)cc2C)o1
• InChI: InChI=1S/C29H22F5N3O4S/c1-16-13-25(29(32,33)34)36-37(16)24-12-9-20(19-5-4-6-22(14-19)42(3,38)39)15-23(24)27-26(35-17(2)40-27)18-7-10-21(11-8-18)41-28(30)31/h4-15,28H,1-3H3
• InChIKey: MLJUHKYRPFFQRS-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 87.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole?

The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole (CID 122586002) is 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole.

What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole?

The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole is Cc1nc(-c2ccc(OC(F)F)cc2)c(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2nc(C(F)(F)F)cc2C)o1.

What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole?

The InChIKey is MLJUHKYRPFFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N3O4S/c1-16-13-25(29(32,33)34)36-37(16)24-12-9-20(19-5-4-6-22(14-19)42(3,38)39)15-23(24)27-26(35-17(2)40-27)18-7-10-21(11-8-18)41-28(30)31/h4-15,28H,1-3H3.

What are the key properties of 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole?

4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 603.57 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 122586002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).