4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole

C21H14BrClF3N3O2 — CID 122599627

IUPAC4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(Cl)c(C)n2)c(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C21H14BrClF3N3O2/c1-11-17(23)10-29(28-11)18-8-5-14(22)9-16(18)19-20(30-12(2)27-19)13-3-6-15(7-4-13)31-21(24,25)26/h3-10H,1-2H3
InChIKeyDGCMIUNKDFRCFP-UHFFFAOYSA-N
MW512.71 g/mol
LogP7.13
Rot. Bonds4

About 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole

4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (PubChem CID 122599627) has the molecular formula C21H14BrClF3N3O2 and a molecular weight of 512.71 g/mol. Its IUPAC name is 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
PubChem CID122599627
Molecular FormulaC21H14BrClF3N3O2
Molecular Weight512.71 g/mol
Exact Mass510.99
IUPAC Name4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(Cl)c(C)n2)c(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C21H14BrClF3N3O2/c1-11-17(23)10-29(28-11)18-8-5-14(22)9-16(18)19-20(30-12(2)27-19)13-3-6-15(7-4-13)31-21(24,25)26/h3-10H,1-2H3
InChIKeyDGCMIUNKDFRCFP-UHFFFAOYSA-N
XLogP7.13
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The IUPAC name of 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (CID 122599627) is 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is Cc1nc(-c2cc(Br)ccc2-n2cc(Cl)c(C)n2)c(-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The InChIKey is DGCMIUNKDFRCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClF3N3O2/c1-11-17(23)10-29(28-11)18-8-5-14(22)9-16(18)19-20(30-12(2)27-19)13-3-6-15(7-4-13)31-21(24,25)26/h3-10H,1-2H3.
What are the key properties of 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole has a molecular weight of 512.71 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 122599627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).