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

C22H19BrClF3N4O3 — CID 1018819

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

(5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1018819) has the molecular formula C22H19BrClF3N4O3 and a molecular weight of 559.77 g/mol. Its IUPAC name is (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1018819
• Molecular Formula: C22H19BrClF3N4O3
• Molecular Weight: 559.77 g/mol
• Exact Mass: 558.03
• IUPAC Name: (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)c(OC)c1
• InChI: InChI=1S/C22H19BrClF3N4O3/c1-33-13-7-8-14(16(9-13)34-2)29-21(32)19-18(24)20-28-15(11-3-5-12(23)6-4-11)10-17(22(25,26)27)31(20)30-19/h3-9,15,17,28H,10H2,1-2H3,(H,29,32)/t15-,17-/m0/s1
• InChIKey: AWCXINZYPPASBN-RDJZCZTQSA-N
• XLogP: 6.23
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.77
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1018819) is (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)c(OC)c1.

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

The InChIKey is AWCXINZYPPASBN-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H19BrClF3N4O3/c1-33-13-7-8-14(16(9-13)34-2)29-21(32)19-18(24)20-28-15(11-3-5-12(23)6-4-11)10-17(22(25,26)27)31(20)30-19/h3-9,15,17,28H,10H2,1-2H3,(H,29,32)/t15-,17-/m0/s1.

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

(5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 559.77 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1018819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).