(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H24ClF3N4O3 — CID 1014039

About (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1014039) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1014039
• Molecular Formula: C24H24ClF3N4O3
• Molecular Weight: 508.93 g/mol
• Exact Mass: 508.15
• IUPAC Name: (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1OC
• InChI: InChI=1S/C24H24ClF3N4O3/c1-34-17-9-8-15(12-18(17)35-2)16-13-19(24(26,27)28)32-22(30-16)20(25)21(31-32)23(33)29-11-10-14-6-4-3-5-7-14/h3-9,12,16,19,30H,10-11,13H2,1-2H3,(H,29,33)/t16-,19-/m0/s1
• InChIKey: BHZIEMKZKWBPRX-LPHOPBHVSA-N
• XLogP: 5.19
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.93
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1014039) is (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)c(Cl)c3N2)cc1OC.

What is the InChIKey of (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is BHZIEMKZKWBPRX-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3/c1-34-17-9-8-15(12-18(17)35-2)16-13-19(24(26,27)28)32-22(30-16)20(25)21(31-32)23(33)29-11-10-14-6-4-3-5-7-14/h3-9,12,16,19,30H,10-11,13H2,1-2H3,(H,29,33)/t16-,19-/m0/s1.

What are the key properties of (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 508.93 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1014039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).