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

C21H17F2N5O5 — CID 46425780

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOc1cc(-c2noc(COC(=O)c3cnn(-c4ccccn4)c3C)n2)ccc1OC(F)F
InChIInChI=1S/C21H17F2N5O5/c1-12-14(10-25-28(12)17-5-3-4-8-24-17)20(29)31-11-18-26-19(27-33-18)13-6-7-15(32-21(22)23)16(9-13)30-2/h3-10,21H,11H2,1-2H3
InChIKeyJHPMEGNTWNXRGO-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.59
Rot. Bonds8

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

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46425780) has the molecular formula C21H17F2N5O5 and a molecular weight of 457.39 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID46425780
Molecular FormulaC21H17F2N5O5
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOc1cc(-c2noc(COC(=O)c3cnn(-c4ccccn4)c3C)n2)ccc1OC(F)F
InChIInChI=1S/C21H17F2N5O5/c1-12-14(10-25-28(12)17-5-3-4-8-24-17)20(29)31-11-18-26-19(27-33-18)13-6-7-15(32-21(22)23)16(9-13)30-2/h3-10,21H,11H2,1-2H3
InChIKeyJHPMEGNTWNXRGO-UHFFFAOYSA-N
XLogP3.59
TPSA114.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[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 6-chloropyridine-3-carboxylate
CID 46810146
[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 5,6-dichloropyridine-3-carboxylate
CID 46810215
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-2-yloxyacetate
CID 46810370
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 34278244
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 155968344
[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

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46425780) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is COc1cc(-c2noc(COC(=O)c3cnn(-c4ccccn4)c3C)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is JHPMEGNTWNXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O5/c1-12-14(10-25-28(12)17-5-3-4-8-24-17)20(29)31-11-18-26-19(27-33-18)13-6-7-15(32-21(22)23)16(9-13)30-2/h3-10,21H,11H2,1-2H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 457.39 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46425780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).