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

C13H7F6N3 — CID 172989985

IUPAC3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cnn(CC(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7F6N3/c14-12(15,16)7-22-6-10(5-21-22)9-1-8(4-20)2-11(3-9)13(17,18)19/h1-3,5-6H,7H2
InChIKeyUBWVRCPBQTXXBO-UHFFFAOYSA-N
MW319.21 g/mol
LogP4.00
Rot. Bonds2

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

3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 172989985) has the molecular formula C13H7F6N3 and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID172989985
Molecular FormulaC13H7F6N3
Molecular Weight319.21 g/mol
Exact Mass319.05
IUPAC Name3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cnn(CC(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7F6N3/c14-12(15,16)7-22-6-10(5-21-22)9-1-8(4-20)2-11(3-9)13(17,18)19/h1-3,5-6H,7H2
InChIKeyUBWVRCPBQTXXBO-UHFFFAOYSA-N
XLogP4.00
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile
CID 170765694
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
CID 171394091
3-(trifluoromethyl)-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172989981
3-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172990004
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990967
3-(4-chlorophenyl)-5-(trifluoromethyl)benzonitrile
CID 122475491
3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile
CID 167515136
[3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine
CID 170765642
3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile
CID 172990844
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990985

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile (CID 172989985) is 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2cnn(CC(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is UBWVRCPBQTXXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6N3/c14-12(15,16)7-22-6-10(5-21-22)9-1-8(4-20)2-11(3-9)13(17,18)19/h1-3,5-6H,7H2.
What are the key properties of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile?
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 319.21 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172989985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).