4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
C121H111F3N30O2 — CID 159410860
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cnn4cccc(C#CC(C)(C)C(N)=O)c34)cc2)cn1.N#CC1CC=C(c2nccn3ncc(-c4ccc(-c5cn[nH]c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(C(F)F)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CCF)c5)cc4)c23)CC1.N#CCCCn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2)cn1
InChIInChI=1S/C26H23N7.C26H27N5O2.C24H23FN6.C23H20F2N6.C22H18N6/c27-11-1-2-13-32-18-23(16-30-32)20-7-9-21(10-8-20)24-17-31-33-14-12-29-25(26(24)33)22-5-3-19(15-28)4-6-22;1-25(2,24(27)32)12-11-20-6-5-13-31-23(20)22(15-29-31)19-9-7-18(8-10-19)21-14-28-30(16-21)17-26(3,4)33;25-9-11-30-16-21(14-28-30)18-5-7-19(8-6-18)22-15-29-31-12-10-27-23(24(22)31)20-3-1-17(13-26)2-4-20;24-23(25)31-14-19(12-28-31)16-5-7-17(8-6-16)20-13-29-30-10-9-27-21(22(20)30)18-3-1-15(11-26)2-4-18;23-11-15-1-3-18(4-2-15)21-22-20(14-27-28(22)10-9-24-21)17-7-5-16(6-8-17)19-12-25-26-13-19/h5,7-10,12,14,16-19H,1-4,6,13H2;5-10,13-16,33H,17H2,1-4H3,(H2,27,32);5-8,10,12,14-17,20H,1-4,9,11H2;5-10,12-15,18,23H,1-4H2;3,5-10,12-15H,1-2,4H2,(H,25,26)
InChIKeyLOOFILAYDLLPKL-UHFFFAOYSA-N
MW2074.42 g/mol
LogP23.74
Rot. Bonds23
About 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 159410860) has the molecular formula C121H111F3N30O2 and a molecular weight of 2074.42 g/mol. Its IUPAC name is 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.
Molecular Properties
| Compound Name | 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile |
|---|---|
| PubChem CID | 159410860 |
| Molecular Formula | C121H111F3N30O2 |
| Molecular Weight | 2074.42 g/mol |
| Exact Mass | 2072.95 |
| IUPAC Name | 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile |
| SMILES | CC(C)(O)Cn1cc(-c2ccc(-c3cnn4cccc(C#CC(C)(C)C(N)=O)c34)cc2)cn1.N#CC1CC=C(c2nccn3ncc(-c4ccc(-c5cn[nH]c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(C(F)F)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CCF)c5)cc4)c23)CC1.N#CCCCn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2)cn1 |
| InChI | InChI=1S/C26H23N7.C26H27N5O2.C24H23FN6.C23H20F2N6.C22H18N6/c27-11-1-2-13-32-18-23(16-30-32)20-7-9-21(10-8-20)24-17-31-33-14-12-29-25(26(24)33)22-5-3-19(15-28)4-6-22;1-25(2,24(27)32)12-11-20-6-5-13-31-23(20)22(15-29-31)19-9-7-18(8-10-19)21-14-28-30(16-21)17-26(3,4)33;25-9-11-30-16-21(14-28-30)18-5-7-19(8-6-18)22-15-29-31-12-10-27-23(24(22)31)20-3-1-17(13-26)2-4-20;24-23(25)31-14-19(12-28-31)16-5-7-17(8-6-16)20-13-29-30-10-9-27-21(22(20)30)18-3-1-15(11-26)2-4-18;23-11-15-1-3-18(4-2-15)21-22-20(14-27-28(22)10-9-24-21)17-7-5-16(6-8-17)19-12-25-26-13-19/h5,7-10,12,14,16-19H,1-4,6,13H2;5-10,13-16,33H,17H2,1-4H3,(H2,27,32);5-8,10,12,14-17,20H,1-4,9,11H2;5-10,12-15,18,23H,1-4H2;3,5-10,12-15H,1-2,4H2,(H,25,26) |
| InChIKey | LOOFILAYDLLPKL-UHFFFAOYSA-N |
| XLogP | 23.74 |
| TPSA | 420.29 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 156 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2074.42 |
| LogP ≤ 5 | 23.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 159410860) is 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is CC(C)(O)Cn1cc(-c2ccc(-c3cnn4cccc(C#CC(C)(C)C(N)=O)c34)cc2)cn1.N#CC1CC=C(c2nccn3ncc(-c4ccc(-c5cn[nH]c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(C(F)F)c5)cc4)c23)CC1.N#CC1CCC(c2nccn3ncc(-c4ccc(-c5cnn(CCF)c5)cc4)c23)CC1.N#CCCCn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2)cn1.
What is the InChIKey of 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is LOOFILAYDLLPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7.C26H27N5O2.C24H23FN6.C23H20F2N6.C22H18N6/c27-11-1-2-13-32-18-23(16-30-32)20-7-9-21(10-8-20)24-17-31-33-14-12-29-25(26(24)33)22-5-3-19(15-28)4-6-22;1-25(2,24(27)32)12-11-20-6-5-13-31-23(20)22(15-29-31)19-9-7-18(8-10-19)21-14-28-30(16-21)17-26(3,4)33;25-9-11-30-16-21(14-28-30)18-5-7-19(8-6-18)22-15-29-31-12-10-27-23(24(22)31)20-3-1-17(13-26)2-4-20;24-23(25)31-14-19(12-28-31)16-5-7-17(8-6-16)20-13-29-30-10-9-27-21(22(20)30)18-3-1-15(11-26)2-4-18;23-11-15-1-3-18(4-2-15)21-22-20(14-27-28(22)10-9-24-21)17-7-5-16(6-8-17)19-12-25-26-13-19/h5,7-10,12,14,16-19H,1-4,6,13H2;5-10,13-16,33H,17H2,1-4H3,(H2,27,32);5-8,10,12,14-17,20H,1-4,9,11H2;5-10,12-15,18,23H,1-4H2;3,5-10,12-15H,1-2,4H2,(H,25,26).
What are the key properties of 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 2074.42 g/mol, XLogP of 23.74, 23 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(3-cyanopropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile;4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile;4-[3-[4-[1-(2-fluoroethyl)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]phenyl]pyrazolo[1,5-a]pyridin-4-yl]-2,2-dimethylbut-3-ynamide;4-[3-[4-(1H-pyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 159410860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159410860 — identifiers, structure, computed properties (public domain)
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