4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene
C96H111F4N27S — CID 159985220
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene
SMILESC#N.C1=CC2NN=CC2c2c1nc(-c1cn[nH]c1)c1c2CCSC1.C=Cc1n[nH]c(C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.CC1=C(CN(C)C(C)C)C(c2cn[nH]c2C)Nc2ccc3[nH]ncc3c21.Cc1nn(C)cc1/C(=N/c1ccc2n[nH]c(C)c2c1)C1=CCCCC1.Cn1cc(/C(=N/c2ccc3[nH]ncc3c2)C2=CCCCC2)cn1.FCF.FCF
InChIInChI=1S/C20H26N6.C20H23N5.C19H23N5.C18H19N5.C16H15N5S.2CH2F2.CHN/c1-11(2)26(5)10-16-12(3)19-15-9-22-25-17(15)6-7-18(19)23-20(16)14-8-21-24-13(14)4;1-13-17-11-16(9-10-19(17)23-22-13)21-20(15-7-5-4-6-8-15)18-12-25(3)24-14(18)2;1-5-7-8-14-9-18(15-11-21-22-12(15)3)20-10-16(14)19-13(4)23-24-17(19)6-2;1-23-12-15(11-20-23)18(13-5-3-2-4-6-13)21-16-7-8-17-14(9-16)10-19-22-17;1-2-14-15(11-7-19-21-13(1)11)10-3-4-22-8-12(10)16(20-14)9-5-17-18-6-9;2*2-1-3;1-2/h6-9,11,20,23H,10H2,1-5H3,(H,21,24)(H,22,25);7,9-12H,4-6,8H2,1-3H3,(H,22,23);6,9-11H,2,5,7-8H2,1,3-4H3,(H,21,22)(H,23,24);5,7-12H,2-4,6H2,1H3,(H,19,22);1-2,5-7,11,13,21H,3-4,8H2,(H,17,18);2*1H2;1H/b;21-20+;;21-18+;;;;
InChIKeyOGGBHYDWEVRTHG-UKFGVZLYSA-N
MW1751.19 g/mol
LogP21.03
Rot. Bonds17
About 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene
4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene (PubChem CID 159985220) has the molecular formula C96H111F4N27S and a molecular weight of 1751.19 g/mol. Its IUPAC name is 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene.
Molecular Properties
| Compound Name | 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene |
|---|---|
| PubChem CID | 159985220 |
| Molecular Formula | C96H111F4N27S |
| Molecular Weight | 1751.19 g/mol |
| Exact Mass | 1749.92 |
| IUPAC Name | 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene |
| SMILES | C#N.C1=CC2NN=CC2c2c1nc(-c1cn[nH]c1)c1c2CCSC1.C=Cc1n[nH]c(C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.CC1=C(CN(C)C(C)C)C(c2cn[nH]c2C)Nc2ccc3[nH]ncc3c21.Cc1nn(C)cc1/C(=N/c1ccc2n[nH]c(C)c2c1)C1=CCCCC1.Cn1cc(/C(=N/c2ccc3[nH]ncc3c2)C2=CCCCC2)cn1.FCF.FCF |
| InChI | InChI=1S/C20H26N6.C20H23N5.C19H23N5.C18H19N5.C16H15N5S.2CH2F2.CHN/c1-11(2)26(5)10-16-12(3)19-15-9-22-25-17(15)6-7-18(19)23-20(16)14-8-21-24-13(14)4;1-13-17-11-16(9-10-19(17)23-22-13)21-20(15-7-5-4-6-8-15)18-12-25(3)24-14(18)2;1-5-7-8-14-9-18(15-11-21-22-12(15)3)20-10-16(14)19-13(4)23-24-17(19)6-2;1-23-12-15(11-20-23)18(13-5-3-2-4-6-13)21-16-7-8-17-14(9-16)10-19-22-17;1-2-14-15(11-7-19-21-13(1)11)10-3-4-22-8-12(10)16(20-14)9-5-17-18-6-9;2*2-1-3;1-2/h6-9,11,20,23H,10H2,1-5H3,(H,21,24)(H,22,25);7,9-12H,4-6,8H2,1-3H3,(H,22,23);6,9-11H,2,5,7-8H2,1,3-4H3,(H,21,22)(H,23,24);5,7-12H,2-4,6H2,1H3,(H,19,22);1-2,5-7,11,13,21H,3-4,8H2,(H,17,18);2*1H2;1H/b;21-20+;;21-18+;;;; |
| InChIKey | OGGBHYDWEVRTHG-UKFGVZLYSA-N |
| XLogP | 21.03 |
| TPSA | 350.35 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 128 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1751.19 |
| LogP ≤ 5 | 21.03 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene?
The IUPAC name of 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene (CID 159985220) is 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene.
What is the SMILES notation for 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene?
The canonical SMILES for 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene is C#N.C1=CC2NN=CC2c2c1nc(-c1cn[nH]c1)c1c2CCSC1.C=Cc1n[nH]c(C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.CC1=C(CN(C)C(C)C)C(c2cn[nH]c2C)Nc2ccc3[nH]ncc3c21.Cc1nn(C)cc1/C(=N/c1ccc2n[nH]c(C)c2c1)C1=CCCCC1.Cn1cc(/C(=N/c2ccc3[nH]ncc3c2)C2=CCCCC2)cn1.FCF.FCF.
What is the InChIKey of 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene?
The InChIKey is OGGBHYDWEVRTHG-UKFGVZLYSA-N. The full InChI is InChI=1S/C20H26N6.C20H23N5.C19H23N5.C18H19N5.C16H15N5S.2CH2F2.CHN/c1-11(2)26(5)10-16-12(3)19-15-9-22-25-17(15)6-7-18(19)23-20(16)14-8-21-24-13(14)4;1-13-17-11-16(9-10-19(17)23-22-13)21-20(15-7-5-4-6-8-15)18-12-25(3)24-14(18)2;1-5-7-8-14-9-18(15-11-21-22-12(15)3)20-10-16(14)19-13(4)23-24-17(19)6-2;1-23-12-15(11-20-23)18(13-5-3-2-4-6-13)21-16-7-8-17-14(9-16)10-19-22-17;1-2-14-15(11-7-19-21-13(1)11)10-3-4-22-8-12(10)16(20-14)9-5-17-18-6-9;2*2-1-3;1-2/h6-9,11,20,23H,10H2,1-5H3,(H,21,24)(H,22,25);7,9-12H,4-6,8H2,1-3H3,(H,22,23);6,9-11H,2,5,7-8H2,1,3-4H3,(H,21,22)(H,23,24);5,7-12H,2-4,6H2,1H3,(H,19,22);1-2,5-7,11,13,21H,3-4,8H2,(H,17,18);2*1H2;1H/b;21-20+;;21-18+;;;;.
What are the key properties of 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene?
4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene has a molecular weight of 1751.19 g/mol, XLogP of 21.03, 17 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;1-(cyclohexen-1-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-(3-methyl-2H-indazol-5-yl)methanimine;1-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)-1-(1-methylpyrazol-4-yl)methanimine;bis(difluoromethane);formonitrile;N-methyl-N-[[9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-6,7-dihydro-3H-pyrazolo[4,5-f]quinolin-8-yl]methyl]propan-2-amine;8-(1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,15-pentaene is sourced from PubChem (CID 159985220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159985220 — identifiers, structure, computed properties (public domain)
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