[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C24H21BrF2N4O5 — CID 155968344

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCOc1cc(-c2noc(COC(=O)c3c(C)nn(Cc4cccc(Br)c4)c3C)n2)ccc1OC(F)F
InChIInChI=1S/C24H21BrF2N4O5/c1-13-21(14(2)31(29-13)11-15-5-4-6-17(25)9-15)23(32)34-12-20-28-22(30-36-20)16-7-8-18(35-24(26)27)19(10-16)33-3/h4-10,24H,11-12H2,1-3H3
InChIKeyMRLHRATWZYPLMD-UHFFFAOYSA-N
MW563.36 g/mol
LogP5.33
Rot. Bonds9

About [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 155968344) has the molecular formula C24H21BrF2N4O5 and a molecular weight of 563.36 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID155968344
Molecular FormulaC24H21BrF2N4O5
Molecular Weight563.36 g/mol
Exact Mass562.07
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCOc1cc(-c2noc(COC(=O)c3c(C)nn(Cc4cccc(Br)c4)c3C)n2)ccc1OC(F)F
InChIInChI=1S/C24H21BrF2N4O5/c1-13-21(14(2)31(29-13)11-15-5-4-6-17(25)9-15)23(32)34-12-20-28-22(30-36-20)16-7-8-18(35-24(26)27)19(10-16)33-3/h4-10,24H,11-12H2,1-3H3
InChIKeyMRLHRATWZYPLMD-UHFFFAOYSA-N
XLogP5.33
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.36
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 55512008
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 60588671
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 46810215
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425780
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
CID 46672288
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 46810022
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426773
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55365866

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 155968344) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is COc1cc(-c2noc(COC(=O)c3c(C)nn(Cc4cccc(Br)c4)c3C)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is MRLHRATWZYPLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N4O5/c1-13-21(14(2)31(29-13)11-15-5-4-6-17(25)9-15)23(32)34-12-20-28-22(30-36-20)16-7-8-18(35-24(26)27)19(10-16)33-3/h4-10,24H,11-12H2,1-3H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 563.36 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 155968344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).