4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile
C128H128F2N30O3S — CID 159310791
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)Cn1cc(-c2ccc(-c3cnn4ccnc(C5CCC(C#N)CC5)c34)cc2)cn1.Cc1cc(-c2cnn3ccnc(C4=CCC(C#N)CC4)c23)ccc1-c1cnn(CC(C)(C)O)c1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC(F)F)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC6CC6)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC6CCC6)c5)cc4)c23)CC1
InChIInChI=1S/C27H28N6O.C27H28N6.C26H26N6.C24H22F2N6.C24H24N6O2S/c1-18-12-21(8-9-23(18)22-14-30-32(16-22)17-27(2,3)34)24-15-31-33-11-10-29-25(26(24)33)20-6-4-19(13-28)5-7-20;28-14-19-4-6-23(7-5-19)26-27-25(16-31-33(27)13-12-29-26)22-10-8-21(9-11-22)24-15-30-32(18-24)17-20-2-1-3-20;27-13-18-3-5-22(6-4-18)25-26-24(15-30-32(26)12-11-28-25)21-9-7-20(8-10-21)23-14-29-31(17-23)16-19-1-2-19;25-22(26)15-31-14-20(12-29-31)17-5-7-18(8-6-17)21-13-30-32-10-9-28-23(24(21)32)19-3-1-16(11-27)2-4-19;1-33(31,32)16-29-15-21(13-27-29)18-6-8-19(9-7-18)22-14-28-30-11-10-26-23(24(22)30)20-4-2-17(12-25)3-5-20/h6,8-12,14-16,19,34H,4-5,7,17H2,1-3H3;8-13,15-16,18-20,23H,1-7,17H2;7-12,14-15,17-19,22H,1-6,16H2;5-10,12-14,16,19,22H,1-4,15H2;6-11,13-15,17,20H,2-5,16H2,1H3
InChIKeyLCMZACBNZAIYBT-UHFFFAOYSA-N
MW2204.70 g/mol
LogP25.75
Rot. Bonds25
About 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile
4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile (PubChem CID 159310791) has the molecular formula C128H128F2N30O3S and a molecular weight of 2204.70 g/mol. Its IUPAC name is 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile.
Molecular Properties
| Compound Name | 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile |
|---|---|
| PubChem CID | 159310791 |
| Molecular Formula | C128H128F2N30O3S |
| Molecular Weight | 2204.70 g/mol |
| Exact Mass | 2203.05 |
| IUPAC Name | 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile |
| SMILES | CS(=O)(=O)Cn1cc(-c2ccc(-c3cnn4ccnc(C5CCC(C#N)CC5)c34)cc2)cn1.Cc1cc(-c2cnn3ccnc(C4=CCC(C#N)CC4)c23)ccc1-c1cnn(CC(C)(C)O)c1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC(F)F)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC6CC6)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC6CCC6)c5)cc4)c23)CC1 |
| InChI | InChI=1S/C27H28N6O.C27H28N6.C26H26N6.C24H22F2N6.C24H24N6O2S/c1-18-12-21(8-9-23(18)22-14-30-32(16-22)17-27(2,3)34)24-15-31-33-11-10-29-25(26(24)33)20-6-4-19(13-28)5-7-20;28-14-19-4-6-23(7-5-19)26-27-25(16-31-33(27)13-12-29-26)22-10-8-21(9-11-22)24-15-30-32(18-24)17-20-2-1-3-20;27-13-18-3-5-22(6-4-18)25-26-24(15-30-32(26)12-11-28-25)21-9-7-20(8-10-21)23-14-29-31(17-23)16-19-1-2-19;25-22(26)15-31-14-20(12-29-31)17-5-7-18(8-6-17)21-13-30-32-10-9-28-23(24(21)32)19-3-1-16(11-27)2-4-19;1-33(31,32)16-29-15-21(13-27-29)18-6-8-19(9-7-18)22-14-28-30-11-10-26-23(24(22)30)20-4-2-17(12-25)3-5-20/h6,8-12,14-16,19,34H,4-5,7,17H2,1-3H3;8-13,15-16,18-20,23H,1-7,17H2;7-12,14-15,17-19,22H,1-6,16H2;5-10,12-14,16,19,22H,1-4,15H2;6-11,13-15,17,20H,2-5,16H2,1H3 |
| InChIKey | LCMZACBNZAIYBT-UHFFFAOYSA-N |
| XLogP | 25.75 |
| TPSA | 413.37 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 164 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2204.70 |
| LogP ≤ 5 | 25.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile (CID 159310791) is 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile is CS(=O)(=O)Cn1cc(-c2ccc(-c3cnn4ccnc(C5CCC(C#N)CC5)c34)cc2)cn1.Cc1cc(-c2cnn3ccnc(C4=CCC(C#N)CC4)c23)ccc1-c1cnn(CC(C)(C)O)c1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC(F)F)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC6CC6)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CC6CCC6)c5)cc4)c23)CC1.
What is the InChIKey of 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile?
The InChIKey is LCMZACBNZAIYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O.C27H28N6.C26H26N6.C24H22F2N6.C24H24N6O2S/c1-18-12-21(8-9-23(18)22-14-30-32(16-22)17-27(2,3)34)24-15-31-33-11-10-29-25(26(24)33)20-6-4-19(13-28)5-7-20;28-14-19-4-6-23(7-5-19)26-27-25(16-31-33(27)13-12-29-26)22-10-8-21(9-11-22)24-15-30-32(18-24)17-20-2-1-3-20;27-13-18-3-5-22(6-4-18)25-26-24(15-30-32(26)12-11-28-25)21-9-7-20(8-10-21)23-14-29-31(17-23)16-19-1-2-19;25-22(26)15-31-14-20(12-29-31)17-5-7-18(8-6-17)21-13-30-32-10-9-28-23(24(21)32)19-3-1-16(11-27)2-4-19;1-33(31,32)16-29-15-21(13-27-29)18-6-8-19(9-7-18)22-14-28-30-11-10-26-23(24(22)30)20-4-2-17(12-25)3-5-20/h6,8-12,14-16,19,34H,4-5,7,17H2,1-3H3;8-13,15-16,18-20,23H,1-7,17H2;7-12,14-15,17-19,22H,1-6,16H2;5-10,12-14,16,19,22H,1-4,15H2;6-11,13-15,17,20H,2-5,16H2,1H3.
What are the key properties of 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile?
4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile has a molecular weight of 2204.70 g/mol, XLogP of 25.75, 25 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methylphenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(methylsulfonylmethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 159310791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159310791 — identifiers, structure, computed properties (public domain)
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