4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile

C21H15F3N4S — CID 166491322

IUPAC4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile
SMILESCCn1cc(-c2cc(C)ccc2-c2cncc3sc(C#N)cc23)c(C(F)(F)F)n1
InChIInChI=1S/C21H15F3N4S/c1-3-28-11-18(20(27-28)21(22,23)24)15-6-12(2)4-5-14(15)17-9-26-10-19-16(17)7-13(8-25)29-19/h4-7,9-11H,3H2,1-2H3
InChIKeyFSLXTGYYSRNLNG-UHFFFAOYSA-N
MW412.44 g/mol
LogP6.05
Rot. Bonds3

About 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile

4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491322) has the molecular formula C21H15F3N4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166491322
Molecular FormulaC21H15F3N4S
Molecular Weight412.44 g/mol
Exact Mass412.10
IUPAC Name4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile
SMILESCCn1cc(-c2cc(C)ccc2-c2cncc3sc(C#N)cc23)c(C(F)(F)F)n1
InChIInChI=1S/C21H15F3N4S/c1-3-28-11-18(20(27-28)21(22,23)24)15-6-12(2)4-5-14(15)17-9-26-10-19-16(17)7-13(8-25)29-19/h4-7,9-11H,3H2,1-2H3
InChIKeyFSLXTGYYSRNLNG-UHFFFAOYSA-N
XLogP6.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile (CID 166491322) is 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2cc(C)ccc2-c2cncc3sc(C#N)cc23)c(C(F)(F)F)n1.
What is the InChIKey of 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is FSLXTGYYSRNLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4S/c1-3-28-11-18(20(27-28)21(22,23)24)15-6-12(2)4-5-14(15)17-9-26-10-19-16(17)7-13(8-25)29-19/h4-7,9-11H,3H2,1-2H3.
What are the key properties of 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile?
4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 412.44 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-methylphenyl]thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).