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

C15H8F3N3S — CID 71727429

IUPAC4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C15H8F3N3S/c16-15(17,18)14-8-12(13-2-1-7-22-13)21(20-14)11-5-3-10(9-19)4-6-11/h1-8H
InChIKeyPMVYPNDAMRZFMI-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.49
Rot. Bonds2

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

4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 71727429) has the molecular formula C15H8F3N3S and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID71727429
Molecular FormulaC15H8F3N3S
Molecular Weight319.31 g/mol
Exact Mass319.04
IUPAC Name4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C15H8F3N3S/c16-15(17,18)14-8-12(13-2-1-7-22-13)21(20-14)11-5-3-10(9-19)4-6-11/h1-8H
InChIKeyPMVYPNDAMRZFMI-UHFFFAOYSA-N
XLogP4.49
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 71727429) is 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.
What is the InChIKey of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is PMVYPNDAMRZFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3S/c16-15(17,18)14-8-12(13-2-1-7-22-13)21(20-14)11-5-3-10(9-19)4-6-11/h1-8H.
What are the key properties of 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 319.31 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 71727429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).