ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate

C23H17BrF3N3O4 — CID 90462851

IUPACethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(Br)cc2-c2oc(C)nc2-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H17BrF3N3O4/c1-3-32-22(31)18-10-11-30(29-18)19-9-6-15(24)12-17(19)21-20(28-13(2)33-21)14-4-7-16(8-5-14)34-23(25,26)27/h4-12H,3H2,1-2H3
InChIKeyVLMIQJAUFALAON-UHFFFAOYSA-N
MW536.30 g/mol
LogP6.34
Rot. Bonds6

About ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate

ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 90462851) has the molecular formula C23H17BrF3N3O4 and a molecular weight of 536.30 g/mol. Its IUPAC name is ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate
PubChem CID90462851
Molecular FormulaC23H17BrF3N3O4
Molecular Weight536.30 g/mol
Exact Mass535.04
IUPAC Nameethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(Br)cc2-c2oc(C)nc2-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H17BrF3N3O4/c1-3-32-22(31)18-10-11-30(29-18)19-9-6-15(24)12-17(19)21-20(28-13(2)33-21)14-4-7-16(8-5-14)34-23(25,26)27/h4-12H,3H2,1-2H3
InChIKeyVLMIQJAUFALAON-UHFFFAOYSA-N
XLogP6.34
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.30
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-bromo-2-(3-methoxypyrazol-1-yl)phenyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole;[1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]methanol;methane
CID 161445601
1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide
CID 122599638
4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 122599627
1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carbonitrile
CID 122599637
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-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 90447120
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
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
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
2-cyclopropyl-5-[5-(3-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 122599656
N-[3-[4-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-3-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropanecarboxamide
CID 122586001

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate (CID 90462851) is ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(Br)cc2-c2oc(C)nc2-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is VLMIQJAUFALAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O4/c1-3-32-22(31)18-10-11-30(29-18)19-9-6-15(24)12-17(19)21-20(28-13(2)33-21)14-4-7-16(8-5-14)34-23(25,26)27/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 536.30 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 90462851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).