4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid

C97H106BFN22O4 — CID 172961948

About 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid

4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid (PubChem CID 172961948) has the molecular formula C97H106BFN22O4 and a molecular weight of 1673.87 g/mol. Its IUPAC name is 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid.

Molecular Properties

• Compound Name: 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid
• PubChem CID: 172961948
• Molecular Formula: C97H106BFN22O4
• Molecular Weight: 1673.87 g/mol
• Exact Mass: 1672.88
• IUPAC Name: 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid
• SMILES: C/C=N/N/C=C/C1Nc2ccc3n[nH]c(CO)c3c2C2=C1CCCC2.CCCCC1=CC(c2cn[nH]c2)NC=C1c1cn[nH]c1/C=C/F.CCCc1c(-c2ccc3c(c2)C(C)=NC3)nc2c(c1C)C1C(C)=NNC1C=C2.OB(O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)o1.[H]/N=C/C(=C(C)N)c1nc2ccc3n[nH]c(C)c3c2c2c1CCCC2
• InChI: InChI=1S/C24H26N4.C19H23N5O.C19H21N5.C18H16BN3O3.C17H20FN5/c1-5-6-18-13(2)22-20(9-10-21-23(22)15(4)27-28-21)26-24(18)16-7-8-17-12-25-14(3)19(17)11-16;1-2-20-21-10-9-14-12-5-3-4-6-13(12)18-15(22-14)7-8-16-19(18)17(11-25)24-23-16;1-10(21)14(9-20)19-13-6-4-3-5-12(13)18-15(22-19)7-8-16-17(18)11(2)23-24-16;23-19(24)16-8-7-15(25-16)18-11-4-2-1-3-10(11)17-12-9-20-22-13(12)5-6-14(17)21-18;1-2-3-4-12-7-17(13-8-20-21-9-13)19-10-14(12)15-11-22-23-16(15)5-6-18/h7-11,21,23,28H,5-6,12H2,1-4H3;2,7-10,14,21-22,25H,3-6,11H2,1H3,(H,23,24);7-9,20H,3-6,21H2,1-2H3,(H,23,24);5-9,23-24H,1-4H2,(H,20,22);5-11,17,19H,2-4H2,1H3,(H,20,21)(H,22,23)/b;10-9+,20-2+;14-10?,20-9+;;6-5+
• InChIKey: SZRLJMBHUXTUHQ-XFGVHOEHSA-N
• XLogP: 17.52
• TPSA: 390.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1673.87
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid?

The IUPAC name of 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid (CID 172961948) is 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid.

What is the SMILES notation for 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid?

The canonical SMILES for 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid is C/C=N/N/C=C/C1Nc2ccc3n[nH]c(CO)c3c2C2=C1CCCC2.CCCCC1=CC(c2cn[nH]c2)NC=C1c1cn[nH]c1/C=C/F.CCCc1c(-c2ccc3c(c2)C(C)=NC3)nc2c(c1C)C1C(C)=NNC1C=C2.OB(O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)o1.[H]/N=C/C(=C(C)N)c1nc2ccc3n[nH]c(C)c3c2c2c1CCCC2.

What is the InChIKey of 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid?

The InChIKey is SZRLJMBHUXTUHQ-XFGVHOEHSA-N. The full InChI is InChI=1S/C24H26N4.C19H23N5O.C19H21N5.C18H16BN3O3.C17H20FN5/c1-5-6-18-13(2)22-20(9-10-21-23(22)15(4)27-28-21)26-24(18)16-7-8-17-12-25-14(3)19(17)11-16;1-2-20-21-10-9-14-12-5-3-4-6-13(12)18-15(22-14)7-8-16-19(18)17(11-25)24-23-16;1-10(21)14(9-20)19-13-6-4-3-5-12(13)18-15(22-19)7-8-16-17(18)11(2)23-24-16;23-19(24)16-8-7-15(25-16)18-11-4-2-1-3-10(11)17-12-9-20-22-13(12)5-6-14(17)21-18;1-2-3-4-12-7-17(13-8-20-21-9-13)19-10-14(12)15-11-22-23-16(15)5-6-18/h7-11,21,23,28H,5-6,12H2,1-4H3;2,7-10,14,21-22,25H,3-6,11H2,1H3,(H,23,24);7-9,20H,3-6,21H2,1-2H3,(H,23,24);5-9,23-24H,1-4H2,(H,20,22);5-11,17,19H,2-4H2,1H3,(H,20,21)(H,22,23)/b;10-9+,20-2+;14-10?,20-9+;;6-5+.

What are the key properties of 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid?

4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid has a molecular weight of 1673.87 g/mol, XLogP of 17.52, 17 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-5-[5-[(E)-2-fluoroethenyl]-1H-pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,2-dihydropyridine;1,9-dimethyl-7-(3-methyl-1H-isoindol-5-yl)-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinoline;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)furan-2-yl]boronic acid is sourced from PubChem (CID 172961948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).