3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile

C12H7F4N3 — CID 170765694

IUPAC3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(F)cc(-c2cnn(CC(F)(F)F)c2)c1
InChIInChI=1S/C12H7F4N3/c13-11-2-8(4-17)1-9(3-11)10-5-18-19(6-10)7-12(14,15)16/h1-3,5-6H,7H2
InChIKeyKKIIPCRDHDKZKO-UHFFFAOYSA-N
MW269.20 g/mol
LogP3.12
Rot. Bonds2

About 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile

3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile (PubChem CID 170765694) has the molecular formula C12H7F4N3 and a molecular weight of 269.20 g/mol. Its IUPAC name is 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile
PubChem CID170765694
Molecular FormulaC12H7F4N3
Molecular Weight269.20 g/mol
Exact Mass269.06
IUPAC Name3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(F)cc(-c2cnn(CC(F)(F)F)c2)c1
InChIInChI=1S/C12H7F4N3/c13-11-2-8(4-17)1-9(3-11)10-5-18-19(6-10)7-12(14,15)16/h1-3,5-6H,7H2
InChIKeyKKIIPCRDHDKZKO-UHFFFAOYSA-N
XLogP3.12
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172989985
3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile
CID 172990844
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-fluorobenzonitrile
CID 172990845
[3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine
CID 170765642
3-(1-cyclobutylpyrazol-4-yl)-5-fluorobenzonitrile
CID 172990840
3-(1-cyclopentylpyrazol-4-yl)-5-fluorobenzonitrile
CID 172990846
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
CID 171394091
3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990967
3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172989981
6-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinoline
CID 166395277
[2-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanol
CID 164885241
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990985

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile (CID 170765694) is 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile is N#Cc1cc(F)cc(-c2cnn(CC(F)(F)F)c2)c1.
What is the InChIKey of 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is KKIIPCRDHDKZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3/c13-11-2-8(4-17)1-9(3-11)10-5-18-19(6-10)7-12(14,15)16/h1-3,5-6H,7H2.
What are the key properties of 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile?
3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 269.20 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 170765694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).