5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H15F3N4OS2 — CID 3133835

IUPAC5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C17H15F3N4OS2/c18-17(19,20)14-7-12(13-4-2-6-27-13)23-15-11(9-22-24(14)15)16(25)21-8-10-3-1-5-26-10/h1-6,9,12,14,23H,7-8H2,(H,21,25)
InChIKeyYLYOLGJBIXUJEP-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.60
Rot. Bonds4

About 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3133835) has the molecular formula C17H15F3N4OS2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3133835
Molecular FormulaC17H15F3N4OS2
Molecular Weight412.46 g/mol
Exact Mass412.06
IUPAC Name5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C17H15F3N4OS2/c18-17(19,20)14-7-12(13-4-2-6-27-13)23-15-11(9-22-24(14)15)16(25)21-8-10-3-1-5-26-10/h1-6,9,12,14,23H,7-8H2,(H,21,25)
InChIKeyYLYOLGJBIXUJEP-UHFFFAOYSA-N
XLogP4.60
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3133835) is 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NCc1cccs1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F.
What is the InChIKey of 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YLYOLGJBIXUJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS2/c18-17(19,20)14-7-12(13-4-2-6-27-13)23-15-11(9-22-24(14)15)16(25)21-8-10-3-1-5-26-10/h1-6,9,12,14,23H,7-8H2,(H,21,25).
What are the key properties of 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3133835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).