4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one

C17H17F3N4O2S — CID 158929141

IUPAC4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one
SMILESCC(C)CCC(=O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c1
InChIInChI=1S/C17H17F3N4O2S/c1-10(2)3-5-13(25)11-7-21-24(8-11)9-12-4-6-14(27-12)15-22-16(26-23-15)17(18,19)20/h4,6-8,10H,3,5,9H2,1-2H3
InChIKeyJIVAFOWTVDCCQR-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.68
Rot. Bonds7

About 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one

4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one (PubChem CID 158929141) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one
PubChem CID158929141
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one
SMILESCC(C)CCC(=O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c1
InChIInChI=1S/C17H17F3N4O2S/c1-10(2)3-5-13(25)11-7-21-24(8-11)9-12-4-6-14(27-12)15-22-16(26-23-15)17(18,19)20/h4,6-8,10H,3,5,9H2,1-2H3
InChIKeyJIVAFOWTVDCCQR-UHFFFAOYSA-N
XLogP4.68
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]ethanone
CID 160999689
N-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-4-carboxamide
CID 155075020
N-cyclobutyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-4-carboxamide
CID 155074892
1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one
CID 158800038
N-ethyl-N-methyl-2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxamide
CID 155074976
ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate
CID 155074907
4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile
CID 157434287
N-propan-2-yl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]imidazole-4-carboxamide
CID 155074883
N-propyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxamide
CID 155074993
N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide
CID 155074987
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
N-methyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
CID 142423214

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one?
The IUPAC name of 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one (CID 158929141) is 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one is CC(C)CCC(=O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c1.
What is the InChIKey of 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one?
The InChIKey is JIVAFOWTVDCCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-10(2)3-5-13(25)11-7-21-24(8-11)9-12-4-6-14(27-12)15-22-16(26-23-15)17(18,19)20/h4,6-8,10H,3,5,9H2,1-2H3.
What are the key properties of 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one?
4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one has a molecular weight of 398.41 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]pentan-1-one is sourced from PubChem (CID 158929141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).