5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate

C86H69Cl6F8N19O10 — CID 159050595

About 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate

5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 159050595) has the molecular formula C86H69Cl6F8N19O10 and a molecular weight of 1893.32 g/mol. Its IUPAC name is 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 159050595
• Molecular Formula: C86H69Cl6F8N19O10
• Molecular Weight: 1893.32 g/mol
• Exact Mass: 1889.35
• IUPAC Name: 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: CCOC(=O)c1cc2nc(-c3cc(F)c(Cl)c(F)c3)cc(N(C)c3c(C)cccc3F)n2n1.CCOC(=O)c1cc2nc(Cl)cc(Cl)n2n1.CCOC(=O)c1cc2nc(Cl)cc(N(C)c3c(C)cccc3F)n2n1.CCOC(=O)c1cc2nc(Cl)cc(Nc3c(C)cccc3F)n2n1.Cc1cccc(F)c1N(C)c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)O)nn12
• InChI: InChI=1S/C23H18ClF3N4O2.C21H14ClF3N4O2.C17H16ClFN4O2.C16H14ClFN4O2.C9H7Cl2N3O2/c1-4-33-23(32)18-10-19-28-17(13-8-15(26)21(24)16(27)9-13)11-20(31(19)29-18)30(3)22-12(2)6-5-7-14(22)25;1-10-4-3-5-12(23)20(10)28(2)18-9-15(11-6-13(24)19(22)14(25)7-11)26-17-8-16(21(30)31)27-29(17)18;1-4-25-17(24)12-8-14-20-13(18)9-15(23(14)21-12)22(3)16-10(2)6-5-7-11(16)19;1-3-24-16(23)11-7-13-19-12(17)8-14(22(13)21-11)20-15-9(2)5-4-6-10(15)18;1-2-16-9(15)5-3-8-12-6(10)4-7(11)14(8)13-5/h5-11H,4H2,1-3H3;3-9H,1-2H3,(H,30,31);5-9H,4H2,1-3H3;4-8,20H,3H2,1-2H3;3-4H,2H2,1H3
• InChIKey: JXFHUJIHPQJGOQ-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 315.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.32
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 159050595) is 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(-c3cc(F)c(Cl)c(F)c3)cc(N(C)c3c(C)cccc3F)n2n1.CCOC(=O)c1cc2nc(Cl)cc(Cl)n2n1.CCOC(=O)c1cc2nc(Cl)cc(N(C)c3c(C)cccc3F)n2n1.CCOC(=O)c1cc2nc(Cl)cc(Nc3c(C)cccc3F)n2n1.Cc1cccc(F)c1N(C)c1cc(-c2cc(F)c(Cl)c(F)c2)nc2cc(C(=O)O)nn12.

What is the InChIKey of 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is JXFHUJIHPQJGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2.C21H14ClF3N4O2.C17H16ClFN4O2.C16H14ClFN4O2.C9H7Cl2N3O2/c1-4-33-23(32)18-10-19-28-17(13-8-15(26)21(24)16(27)9-13)11-20(31(19)29-18)30(3)22-12(2)6-5-7-14(22)25;1-10-4-3-5-12(23)20(10)28(2)18-9-15(11-6-13(24)19(22)14(25)7-11)26-17-8-16(21(30)31)27-29(17)18;1-4-25-17(24)12-8-14-20-13(18)9-15(23(14)21-12)22(3)16-10(2)6-5-7-11(16)19;1-3-24-16(23)11-7-13-19-12(17)8-14(22(13)21-11)20-15-9(2)5-4-6-10(15)18;1-2-16-9(15)5-3-8-12-6(10)4-7(11)14(8)13-5/h5-11H,4H2,1-3H3;3-9H,1-2H3,(H,30,31);5-9H,4H2,1-3H3;4-8,20H,3H2,1-2H3;3-4H,2H2,1H3.

What are the key properties of 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate?

5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 1893.32 g/mol, XLogP of 20.70, 19 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 159050595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).