5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole

C28H20ClF2N3O5S — CID 122599704

IUPAC5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole
SMILESCc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(Cl)c(C)n2)o1
InChIInChI=1S/C28H20ClF2N3O5S/c1-15-22(29)14-34(33-15)23-9-7-18(17-5-4-6-20(11-17)40(3,35)36)12-21(23)27-26(32-16(2)37-27)19-8-10-24-25(13-19)39-28(30,31)38-24/h4-14H,1-3H3
InChIKeyUQJLDOMOGXNQEK-UHFFFAOYSA-N
MW584.00 g/mol
LogP6.86
Rot. Bonds5

About 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole

5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole (PubChem CID 122599704) has the molecular formula C28H20ClF2N3O5S and a molecular weight of 584.00 g/mol. Its IUPAC name is 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole
PubChem CID122599704
Molecular FormulaC28H20ClF2N3O5S
Molecular Weight584.00 g/mol
Exact Mass583.08
IUPAC Name5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole
SMILESCc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(Cl)c(C)n2)o1
InChIInChI=1S/C28H20ClF2N3O5S/c1-15-22(29)14-34(33-15)23-9-7-18(17-5-4-6-20(11-17)40(3,35)36)12-21(23)27-26(32-16(2)37-27)19-8-10-24-25(13-19)39-28(30,31)38-24/h4-14H,1-3H3
InChIKeyUQJLDOMOGXNQEK-UHFFFAOYSA-N
XLogP6.86
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.00
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 122627931
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 90447084
5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol
CID 122627827
2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 90447076
methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate
CID 122586010
4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole
CID 122586002
5-(3-chloro-5-fluorophenyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447528
2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole
CID 90447074
5-[6-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447140
5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447027
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 86275882
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 140743583

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole?
The IUPAC name of 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole (CID 122599704) is 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole.
What is the SMILES notation for 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole?
The canonical SMILES for 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole is Cc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(Cl)c(C)n2)o1.
What is the InChIKey of 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole?
The InChIKey is UQJLDOMOGXNQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N3O5S/c1-15-22(29)14-34(33-15)23-9-7-18(17-5-4-6-20(11-17)40(3,35)36)12-21(23)27-26(32-16(2)37-27)19-8-10-24-25(13-19)39-28(30,31)38-24/h4-14H,1-3H3.
What are the key properties of 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole?
5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole has a molecular weight of 584.00 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole is sourced from PubChem (CID 122599704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).