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

C24H20F3N5O3 — CID 135935955

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

(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135935955) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 135935955
• Molecular Formula: C24H20F3N5O3
• Molecular Weight: 483.45 g/mol
• Exact Mass: 483.15
• IUPAC Name: (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1
• InChI: InChI=1S/C24H20F3N5O3/c25-24(26,27)21-11-17(15-6-7-19-20(10-15)35-13-34-19)30-22-12-18(31-32(21)22)23(33)29-16-5-1-3-14(9-16)4-2-8-28/h1,3,5-7,9-10,12,17,21,30H,2,4,11,13H2,(H,29,33)/t17-,21+/m0/s1
• InChIKey: LPENBAUXEGFUGN-LAUBAEHRSA-N
• XLogP: 4.98
• TPSA: 101.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135935955) is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1.

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

The InChIKey is LPENBAUXEGFUGN-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c25-24(26,27)21-11-17(15-6-7-19-20(10-15)35-13-34-19)30-22-12-18(31-32(21)22)23(33)29-16-5-1-3-14(9-16)4-2-8-28/h1,3,5-7,9-10,12,17,21,30H,2,4,11,13H2,(H,29,33)/t17-,21+/m0/s1.

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

(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[3-(2-cyanoethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135935955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).