methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate

C23H16BrF2N3O5 — CID 90461964

IUPACmethyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2-c2oc(C)nc2-c2ccc3c(c2)OC(F)(F)O3)n(C)n1
InChIInChI=1S/C23H16BrF2N3O5/c1-11-27-20(12-4-7-18-19(8-12)34-23(25,26)33-18)21(32-11)15-9-13(24)5-6-14(15)17-10-16(22(30)31-3)28-29(17)2/h4-10H,1-3H3
InChIKeyXSHHQENLUQLFRL-UHFFFAOYSA-N
MW532.30 g/mol
LogP5.59
Rot. Bonds4

About methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate

methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate (PubChem CID 90461964) has the molecular formula C23H16BrF2N3O5 and a molecular weight of 532.30 g/mol. Its IUPAC name is methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate
PubChem CID90461964
Molecular FormulaC23H16BrF2N3O5
Molecular Weight532.30 g/mol
Exact Mass531.02
IUPAC Namemethyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2-c2oc(C)nc2-c2ccc3c(c2)OC(F)(F)O3)n(C)n1
InChIInChI=1S/C23H16BrF2N3O5/c1-11-27-20(12-4-7-18-19(8-12)34-23(25,26)33-18)21(32-11)15-9-13(24)5-6-14(15)17-10-16(22(30)31-3)28-29(17)2/h4-10H,1-3H3
InChIKeyXSHHQENLUQLFRL-UHFFFAOYSA-N
XLogP5.59
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.30
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
CID 135267829
[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
1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylic acid;ethyl 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxylate;methane
CID 157190924
[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]methanol
CID 90447274
[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
ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate
CID 90462851
N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
CID 135260170
N-(2-hydroxy-2-methylpropyl)-1-methyl-5-[4-(3-methylsulfinylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide
CID 135268012
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
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide
CID 91810757
methyl 5-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62267837
2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide
CID 144721001

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate (CID 90461964) is methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(Br)cc2-c2oc(C)nc2-c2ccc3c(c2)OC(F)(F)O3)n(C)n1.
What is the InChIKey of methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is XSHHQENLUQLFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF2N3O5/c1-11-27-20(12-4-7-18-19(8-12)34-23(25,26)33-18)21(32-11)15-9-13(24)5-6-14(15)17-10-16(22(30)31-3)28-29(17)2/h4-10H,1-3H3.
What are the key properties of methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate?
methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 532.30 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 90461964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).