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

C19H17F3N6O3S — CID 3252533

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

5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3252533) has the molecular formula C19H17F3N6O3S and a molecular weight of 466.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3252533
• Molecular Formula: C19H17F3N6O3S
• Molecular Weight: 466.45 g/mol
• Exact Mass: 466.10
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCc1nnc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)s1
• InChI: InChI=1S/C19H17F3N6O3S/c1-2-16-25-26-18(32-16)24-17(29)11-7-15-23-10(6-14(19(20,21)22)28(15)27-11)9-3-4-12-13(5-9)31-8-30-12/h3-5,7,10,14,23H,2,6,8H2,1H3,(H,24,26,29)
• InChIKey: WKODGZRKLVWHCC-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.45
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3252533) is 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1nnc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)s1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is WKODGZRKLVWHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O3S/c1-2-16-25-26-18(32-16)24-17(29)11-7-15-23-10(6-14(19(20,21)22)28(15)27-11)9-3-4-12-13(5-9)31-8-30-12/h3-5,7,10,14,23H,2,6,8H2,1H3,(H,24,26,29).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 466.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3252533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).