ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate

C16H13F3N4O3 — CID 164540086

IUPACethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cccc(-c3noc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C16H13F3N4O3/c1-2-25-14(24)12-7-20-23(9-12)8-10-4-3-5-11(6-10)13-21-15(26-22-13)16(17,18)19/h3-7,9H,2,8H2,1H3
InChIKeyKWHANOVYZKTQQT-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.18
Rot. Bonds5

About ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 164540086) has the molecular formula C16H13F3N4O3 and a molecular weight of 366.30 g/mol. Its IUPAC name is ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
PubChem CID164540086
Molecular FormulaC16H13F3N4O3
Molecular Weight366.30 g/mol
Exact Mass366.09
IUPAC Nameethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cccc(-c3noc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C16H13F3N4O3/c1-2-25-14(24)12-7-20-23(9-12)8-10-4-3-5-11(6-10)13-21-15(26-22-13)16(17,18)19/h3-7,9H,2,8H2,1H3
InChIKeyKWHANOVYZKTQQT-UHFFFAOYSA-N
XLogP3.18
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
ethyl 1-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127502
ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
CID 137420113
2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 171349864
ethyl 5-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 139532664
4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile
CID 157434287
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
CID 123768629
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
2-ethoxy-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]ethanone
CID 160999689

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate (CID 164540086) is ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cccc(-c3noc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is KWHANOVYZKTQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3/c1-2-25-14(24)12-7-20-23(9-12)8-10-4-3-5-11(6-10)13-21-15(26-22-13)16(17,18)19/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 164540086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).