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

C19H17F3N4OS — CID 3133691

IUPAC5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)16-9-14(12-5-2-1-3-6-12)24-17-10-15(25-26(16)17)18(27)23-11-13-7-4-8-28-13/h1-8,10,14,16,24H,9,11H2,(H,23,27)
InChIKeySQOWGZOEORXAOR-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.53
Rot. Bonds4

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

5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133691) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133691
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)16-9-14(12-5-2-1-3-6-12)24-17-10-15(25-26(16)17)18(27)23-11-13-7-4-8-28-13/h1-8,10,14,16,24H,9,11H2,(H,23,27)
InChIKeySQOWGZOEORXAOR-UHFFFAOYSA-N
XLogP4.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133691) is 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccs1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2.
What is the InChIKey of 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SQOWGZOEORXAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c20-19(21,22)16-9-14(12-5-2-1-3-6-12)24-17-10-15(25-26(16)17)18(27)23-11-13-7-4-8-28-13/h1-8,10,14,16,24H,9,11H2,(H,23,27).
What are the key properties of 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).