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

C21H15Cl2F3N4O3 — CID 136853059

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

(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136853059) has the molecular formula C21H15Cl2F3N4O3 and a molecular weight of 499.28 g/mol. Its IUPAC name is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136853059
• Molecular Formula: C21H15Cl2F3N4O3
• Molecular Weight: 499.28 g/mol
• Exact Mass: 498.05
• IUPAC Name: (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cc(Cl)ccc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2
• InChI: InChI=1S/C21H15Cl2F3N4O3/c22-11-2-3-12(23)14(6-11)28-20(31)15-8-19-27-13(7-18(21(24,25)26)30(19)29-15)10-1-4-16-17(5-10)33-9-32-16/h1-6,8,13,18,27H,7,9H2,(H,28,31)/t13-,18+/m0/s1
• InChIKey: VCSLGPJIHZYPRS-SCLBCKFNSA-N
• XLogP: 5.83
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.28
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136853059) is (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Cl)ccc1Cl)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2.

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

The InChIKey is VCSLGPJIHZYPRS-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H15Cl2F3N4O3/c22-11-2-3-12(23)14(6-11)28-20(31)15-8-19-27-13(7-18(21(24,25)26)30(19)29-15)10-1-4-16-17(5-10)33-9-32-16/h1-6,8,13,18,27H,7,9H2,(H,28,31)/t13-,18+/m0/s1.

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

(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 499.28 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136853059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).