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

C19H18F3N5O3 — CID 135936031

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

(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135936031) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 135936031
• Molecular Formula: C19H18F3N5O3
• Molecular Weight: 421.38 g/mol
• Exact Mass: 421.14
• IUPAC Name: (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CN(CCC#N)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
• InChI: InChI=1S/C19H18F3N5O3/c1-26(6-2-5-23)18(28)13-9-17-24-12(8-16(19(20,21)22)27(17)25-13)11-3-4-14-15(7-11)30-10-29-14/h3-4,7,9,12,16,24H,2,6,8,10H2,1H3/t12-,16-/m1/s1
• InChIKey: VUXROZUHGZLJGW-MLGOLLRUSA-N
• XLogP: 3.26
• TPSA: 92.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.38
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135936031) is (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CN(CCC#N)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2.

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

The InChIKey is VUXROZUHGZLJGW-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-26(6-2-5-23)18(28)13-9-17-24-12(8-16(19(20,21)22)27(17)25-13)11-3-4-14-15(7-11)30-10-29-14/h3-4,7,9,12,16,24H,2,6,8,10H2,1H3/t12-,16-/m1/s1.

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

(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135936031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).