4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile

C13H9F4N3 — CID 121385794

IUPAC4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile
SMILESCc1cc(C#N)c(-c2cn(C)nc2C(F)(F)F)cc1F
InChIInChI=1S/C13H9F4N3/c1-7-3-8(5-18)9(4-11(7)14)10-6-20(2)19-12(10)13(15,16)17/h3-4,6H,1-2H3
InChIKeyNPEPIJXTDVJJJS-UHFFFAOYSA-N
MW283.23 g/mol
LogP3.43
Rot. Bonds1

About 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile

4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile (PubChem CID 121385794) has the molecular formula C13H9F4N3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile
PubChem CID121385794
Molecular FormulaC13H9F4N3
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Name4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile
SMILESCc1cc(C#N)c(-c2cn(C)nc2C(F)(F)F)cc1F
InChIInChI=1S/C13H9F4N3/c1-7-3-8(5-18)9(4-11(7)14)10-6-20(2)19-12(10)13(15,16)17/h3-4,6H,1-2H3
InChIKeyNPEPIJXTDVJJJS-UHFFFAOYSA-N
XLogP3.43
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole-4-carbonitrile
CID 24993127
2-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole
CID 123958246
4-(cyclopropylmethoxy)-2-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidine
CID 144632594
6-fluoro-7-methylindolizine-1-carbonitrile
CID 58056686
6-(1,3-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 121373178
1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
CID 123615919
4-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole
CID 146433212
2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine
CID 167426853
3,5-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]pyridine-4-carboxamide
CID 90396021
4-fluoro-2-(3-methoxyphenyl)-5-methylbenzonitrile
CID 172914645
5-(2-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858718

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile (CID 121385794) is 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile is Cc1cc(C#N)c(-c2cn(C)nc2C(F)(F)F)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is NPEPIJXTDVJJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3/c1-7-3-8(5-18)9(4-11(7)14)10-6-20(2)19-12(10)13(15,16)17/h3-4,6H,1-2H3.
What are the key properties of 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile?
4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 283.23 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 121385794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).