3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile

C20H16F3N3 — CID 91150692

IUPAC3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile
SMILESCC(C)(C)c1cc(-c2ccc(F)c(F)c2F)n(-c2cccc(C#N)c2)n1
InChIInChI=1S/C20H16F3N3/c1-20(2,3)17-10-16(14-7-8-15(21)19(23)18(14)22)26(25-17)13-6-4-5-12(9-13)11-24/h4-10H,1-3H3
InChIKeyJPKPYOFKJRNMFX-UHFFFAOYSA-N
MW355.36 g/mol
LogP5.13
Rot. Bonds2

About 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile

3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile (PubChem CID 91150692) has the molecular formula C20H16F3N3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile
PubChem CID91150692
Molecular FormulaC20H16F3N3
Molecular Weight355.36 g/mol
Exact Mass355.13
IUPAC Name3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile
SMILESCC(C)(C)c1cc(-c2ccc(F)c(F)c2F)n(-c2cccc(C#N)c2)n1
InChIInChI=1S/C20H16F3N3/c1-20(2,3)17-10-16(14-7-8-15(21)19(23)18(14)22)26(25-17)13-6-4-5-12(9-13)11-24/h4-10H,1-3H3
InChIKeyJPKPYOFKJRNMFX-UHFFFAOYSA-N
XLogP5.13
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 126688167
3-tert-butyl-5-(2-chlorophenyl)-1-phenylpyrazole
CID 58688948
5-(3-chloro-4-fluorophenyl)-1-(3-cyanophenyl)pyrazole-3-carboxylic acid
CID 58277286
3-(1,5-dihydropyrazol-2-yl)benzonitrile
CID 70315458
3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 43542996
1-(3-cyanophenyl)-N-[2-fluoro-5-(1-phenylethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107461
N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide
CID 24720499
3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile
CID 43543000
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727324
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356168
1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 18549577

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile (CID 91150692) is 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile is CC(C)(C)c1cc(-c2ccc(F)c(F)c2F)n(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is JPKPYOFKJRNMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3/c1-20(2,3)17-10-16(14-7-8-15(21)19(23)18(14)22)26(25-17)13-6-4-5-12(9-13)11-24/h4-10H,1-3H3.
What are the key properties of 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile?
3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 355.36 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(2,3,4-trifluorophenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 91150692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).