5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C14H13F3N4S — CID 4766682

IUPAC5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1ccc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)s1
InChIInChI=1S/C14H13F3N4S/c1-2-9-3-4-11(22-9)10-5-12(14(15,16)17)21-13(20-10)8(6-18)7-19-21/h3-4,7,10,12,20H,2,5H2,1H3
InChIKeyNWPUUVVZNBQRDQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.04
Rot. Bonds2

About 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4766682) has the molecular formula C14H13F3N4S and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4766682
Molecular FormulaC14H13F3N4S
Molecular Weight326.35 g/mol
Exact Mass326.08
IUPAC Name5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1ccc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)s1
InChIInChI=1S/C14H13F3N4S/c1-2-9-3-4-11(22-9)10-5-12(14(15,16)17)21-13(20-10)8(6-18)7-19-21/h3-4,7,10,12,20H,2,5H2,1H3
InChIKeyNWPUUVVZNBQRDQ-UHFFFAOYSA-N
XLogP4.04
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4766682) is 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCc1ccc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)s1.
What is the InChIKey of 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NWPUUVVZNBQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4S/c1-2-9-3-4-11(22-9)10-5-12(14(15,16)17)21-13(20-10)8(6-18)7-19-21/h3-4,7,10,12,20H,2,5H2,1H3.
What are the key properties of 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 326.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4766682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).