thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C16H17F3N4OS2 — CID 2885039

IUPACthiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCSCC1
InChIInChI=1S/C16H17F3N4OS2/c17-16(18,19)13-8-11(12-2-1-5-26-12)21-14-10(9-20-23(13)14)15(24)22-3-6-25-7-4-22/h1-2,5,9,11,13,21H,3-4,6-8H2
InChIKeyQGXBJKKEGIDPAJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.79
Rot. Bonds2

About thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 2885039) has the molecular formula C16H17F3N4OS2 and a molecular weight of 402.47 g/mol. Its IUPAC name is thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Namethiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID2885039
Molecular FormulaC16H17F3N4OS2
Molecular Weight402.47 g/mol
Exact Mass402.08
IUPAC Namethiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCSCC1
InChIInChI=1S/C16H17F3N4OS2/c17-16(18,19)13-8-11(12-2-1-5-26-12)21-14-10(9-20-23(13)14)15(24)22-3-6-25-7-4-22/h1-2,5,9,11,13,21H,3-4,6-8H2
InChIKeyQGXBJKKEGIDPAJ-UHFFFAOYSA-N
XLogP3.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 2885039) is thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCSCC1.
What is the InChIKey of thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is QGXBJKKEGIDPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS2/c17-16(18,19)13-8-11(12-2-1-5-26-12)21-14-10(9-20-23(13)14)15(24)22-3-6-25-7-4-22/h1-2,5,9,11,13,21H,3-4,6-8H2.
What are the key properties of thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 402.47 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiomorpholin-4-yl-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 2885039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).