5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile

C13H7F3N4O — CID 135037040

IUPAC5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCc1[nH]nc(C(F)(F)F)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C13H7F3N4O/c1-7-11(12(20-19-7)13(14,15)16)21-10-3-8(5-17)2-9(4-10)6-18/h2-4H,1H3,(H,19,20)
InChIKeyFCFNOOKOJQSGJZ-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.27
Rot. Bonds2

About 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile

5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile (PubChem CID 135037040) has the molecular formula C13H7F3N4O and a molecular weight of 292.22 g/mol. Its IUPAC name is 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
PubChem CID135037040
Molecular FormulaC13H7F3N4O
Molecular Weight292.22 g/mol
Exact Mass292.06
IUPAC Name5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCc1[nH]nc(C(F)(F)F)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C13H7F3N4O/c1-7-11(12(20-19-7)13(14,15)16)21-10-3-8(5-17)2-9(4-10)6-18/h2-4H,1H3,(H,19,20)
InChIKeyFCFNOOKOJQSGJZ-UHFFFAOYSA-N
XLogP3.27
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,5-dimethyl-1H-pyrazol-4-yl)oxy]benzene-1,3-dicarbonitrile
CID 22337711
5-[[3-[(benzylamino)methyl]-5-methyl-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 141162673
3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile
CID 69362450
3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 130436030
3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931275
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile
CID 157040458
4-fluoro-3-methyl-2H-indazole-6-carbonitrile
CID 172582021
3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 149220906
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate
CID 130436021

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile (CID 135037040) is 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile is Cc1[nH]nc(C(F)(F)F)c1Oc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The InChIKey is FCFNOOKOJQSGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O/c1-7-11(12(20-19-7)13(14,15)16)21-10-3-8(5-17)2-9(4-10)6-18/h2-4H,1H3,(H,19,20).
What are the key properties of 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile has a molecular weight of 292.22 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 135037040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).