sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide

C137H194Br2F4IN24NaO15Si6 — CID 158191933

About sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide

sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide (PubChem CID 158191933) has the molecular formula C137H194Br2F4IN24NaO15Si6 and a molecular weight of 2971.42 g/mol. Its IUPAC name is sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide
• PubChem CID: 158191933
• Molecular Formula: C137H194Br2F4IN24NaO15Si6
• Molecular Weight: 2971.42 g/mol
• Exact Mass: 2967.10
• IUPAC Name: sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide
• SMILES: CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.CCOC(=O)C(F)C1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCOC(=O)C(F)C1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.Cc1cnn(-c2ccccc2)c1.[Na+].[OH-]
• InChI: InChI=1S/C37H54BrFN6O4Si2.C37H55FN6O4Si2.C28H48FIN4O4Si2.C25H26BrFN6O2.C10H10N2.Na.H2O/c1-8-49-37(46)33(39)27-14-16-28(17-15-27)34-32(38)36(43(25-47-18-20-50(2,3)4)26-48-19-21-51(5,6)7)45-35(42-34)31(23-41-45)29-22-40-44(24-29)30-12-10-9-11-13-30;1-8-48-37(45)35(38)29-16-14-28(15-17-29)33-22-34(42(26-46-18-20-49(2,3)4)27-47-19-21-50(5,6)7)44-36(41-33)32(24-40-44)30-23-39-43(25-30)31-12-10-9-11-13-31;1-8-38-28(35)26(29)22-11-9-21(10-12-22)24-17-25(34-27(32-24)23(30)18-31-34)33(19-36-13-15-39(2,3)4)20-37-14-16-40(5,6)7;1-2-35-25(34)21(27)15-8-10-16(11-9-15)22-20(26)23(28)33-24(31-22)19(13-30-33)17-12-29-32(14-17)18-6-4-3-5-7-18;1-9-7-11-12(8-9)10-5-3-2-4-6-10;;/h9-13,22-24,27-28,33H,8,14-21,25-26H2,1-7H3;9-13,22-25,28-29,35H,8,14-21,26-27H2,1-7H3;17-18,21-22,26H,8-16,19-20H2,1-7H3;3-7,12-16,21H,2,8-11,28H2,1H3;2-8H,1H3;;1H2/q;;;;;+1;/p-1
• InChIKey: FZWDKXUOUCYOPH-UHFFFAOYSA-M
• XLogP: 28.19
• TPSA: 418.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 56
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2971.42
LogP ≤ 5	28.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide?

The IUPAC name of sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide (CID 158191933) is sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide.

What is the SMILES notation for sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide?

The canonical SMILES for sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide is CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.CCOC(=O)C(F)C1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCOC(=O)C(F)C1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.Cc1cnn(-c2ccccc2)c1.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide?

The InChIKey is FZWDKXUOUCYOPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H54BrFN6O4Si2.C37H55FN6O4Si2.C28H48FIN4O4Si2.C25H26BrFN6O2.C10H10N2.Na.H2O/c1-8-49-37(46)33(39)27-14-16-28(17-15-27)34-32(38)36(43(25-47-18-20-50(2,3)4)26-48-19-21-51(5,6)7)45-35(42-34)31(23-41-45)29-22-40-44(24-29)30-12-10-9-11-13-30;1-8-48-37(45)35(38)29-16-14-28(15-17-29)33-22-34(42(26-46-18-20-49(2,3)4)27-47-19-21-50(5,6)7)44-36(41-33)32(24-40-44)30-23-39-43(25-30)31-12-10-9-11-13-31;1-8-38-28(35)26(29)22-11-9-21(10-12-22)24-17-25(34-27(32-24)23(30)18-31-34)33(19-36-13-15-39(2,3)4)20-37-14-16-40(5,6)7;1-2-35-25(34)21(27)15-8-10-16(11-9-15)22-20(26)23(28)33-24(31-22)19(13-30-33)17-12-29-32(14-17)18-6-4-3-5-7-18;1-9-7-11-12(8-9)10-5-3-2-4-6-10;;/h9-13,22-24,27-28,33H,8,14-21,25-26H2,1-7H3;9-13,22-25,28-29,35H,8,14-21,26-27H2,1-7H3;17-18,21-22,26H,8-16,19-20H2,1-7H3;3-7,12-16,21H,2,8-11,28H2,1H3;2-8H,1H3;;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide?

sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide has a molecular weight of 2971.42 g/mol, XLogP of 28.19, 56 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;4-methyl-1-phenylpyrazole;hydroxide is sourced from PubChem (CID 158191933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).