4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile

C17H12F3N5O2 — CID 157434287

IUPAC4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile
SMILESN#CCCC(=O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C17H12F3N5O2/c18-17(19,20)16-23-15(24-27-16)12-5-3-11(4-6-12)9-25-10-13(8-22-25)14(26)2-1-7-21/h3-6,8,10H,1-2,9H2
InChIKeyBQXGOZOPXQSJPG-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.49
Rot. Bonds6

About 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile

4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile (PubChem CID 157434287) has the molecular formula C17H12F3N5O2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile.

Molecular Properties

Compound Name4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile
PubChem CID157434287
Molecular FormulaC17H12F3N5O2
Molecular Weight375.31 g/mol
Exact Mass375.09
IUPAC Name4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile
SMILESN#CCCC(=O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C17H12F3N5O2/c18-17(19,20)16-23-15(24-27-16)12-5-3-11(4-6-12)9-25-10-13(8-22-25)14(26)2-1-7-21/h3-6,8,10H,1-2,9H2
InChIKeyBQXGOZOPXQSJPG-UHFFFAOYSA-N
XLogP3.49
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile with MolForge

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Related Compounds

1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
(E)-N-methoxy-2-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]ethanimine
CID 155179224
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
ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
CID 164540086
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one
CID 159877141
tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate
CID 158991661
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 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile?
The IUPAC name of 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile (CID 157434287) is 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile.
What is the SMILES notation for 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile?
The canonical SMILES for 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile is N#CCCC(=O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile?
The InChIKey is BQXGOZOPXQSJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2/c18-17(19,20)16-23-15(24-27-16)12-5-3-11(4-6-12)9-25-10-13(8-22-25)14(26)2-1-7-21/h3-6,8,10H,1-2,9H2.
What are the key properties of 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile?
4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile has a molecular weight of 375.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile is sourced from PubChem (CID 157434287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).