4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol

C100H107F3N18O5 — CID 160914759

About 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol

4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol (PubChem CID 160914759) has the molecular formula C100H107F3N18O5 and a molecular weight of 1698.07 g/mol. Its IUPAC name is 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

• Compound Name: 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol
• PubChem CID: 160914759
• Molecular Formula: C100H107F3N18O5
• Molecular Weight: 1698.07 g/mol
• Exact Mass: 1696.86
• IUPAC Name: 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol
• SMILES: C=CC1NN=C(C#CCN2CCN(C)CC2)C1c1cnc(C2=CCC(O)C=C2)c2c1CCCC2.CCCc1c(C2=CCC(O)C=C2)nc2ccc3[nH]nc(-c4cc(C(F)(F)F)nn4C)c3c2c1C.NCC#Cc1[nH]nc2ccc3nc(C4=CCC(O)C=C4)c4c(c3c12)CCCC4.Oc1ccc(/C(=N/c2ccc3[nH]nc(N4CCOCC4)c3c2)C2=CCCCC2)cc1
• InChI: InChI=1S/C28H35N5O.C25H24F3N5O.C24H26N4O2.C23H22N4O/c1-3-25-27(26(31-30-25)9-6-14-33-17-15-32(2)16-18-33)24-19-29-28(20-10-12-21(34)13-11-20)23-8-5-4-7-22(23)24;1-4-5-16-13(2)21-17(29-23(16)14-6-8-15(34)9-7-14)10-11-18-22(21)24(31-30-18)19-12-20(25(26,27)28)32-33(19)3;29-20-9-6-18(7-10-20)23(17-4-2-1-3-5-17)25-19-8-11-22-21(16-19)24(27-26-22)28-12-14-30-15-13-28;24-13-3-6-19-22-20(27-26-19)12-11-18-21(22)16-4-1-2-5-17(16)23(25-18)14-7-9-15(28)10-8-14/h3,10-12,19,21,25,27,30,34H,1,4-5,7-8,13-18H2,2H3;6-8,10-12,15,34H,4-5,9H2,1-3H3,(H,30,31);4,6-11,16,29H,1-3,5,12-15H2,(H,26,27);7-9,11-12,15,28H,1-2,4-5,10,13,24H2,(H,26,27)/b;;25-23+
• InChIKey: SRGHUNYQKJCCTP-LNLKQQRCSA-N
• XLogP: 15.74
• TPSA: 305.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1698.07
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol?

The IUPAC name of 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol (CID 160914759) is 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol.

What is the SMILES notation for 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol?

The canonical SMILES for 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol is C=CC1NN=C(C#CCN2CCN(C)CC2)C1c1cnc(C2=CCC(O)C=C2)c2c1CCCC2.CCCc1c(C2=CCC(O)C=C2)nc2ccc3[nH]nc(-c4cc(C(F)(F)F)nn4C)c3c2c1C.NCC#Cc1[nH]nc2ccc3nc(C4=CCC(O)C=C4)c4c(c3c12)CCCC4.Oc1ccc(/C(=N/c2ccc3[nH]nc(N4CCOCC4)c3c2)C2=CCCCC2)cc1.

What is the InChIKey of 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol?

The InChIKey is SRGHUNYQKJCCTP-LNLKQQRCSA-N. The full InChI is InChI=1S/C28H35N5O.C25H24F3N5O.C24H26N4O2.C23H22N4O/c1-3-25-27(26(31-30-25)9-6-14-33-17-15-32(2)16-18-33)24-19-29-28(20-10-12-21(34)13-11-20)23-8-5-4-7-22(23)24;1-4-5-16-13(2)21-17(29-23(16)14-6-8-15(34)9-7-14)10-11-18-22(21)24(31-30-18)19-12-20(25(26,27)28)32-33(19)3;29-20-9-6-18(7-10-20)23(17-4-2-1-3-5-17)25-19-8-11-22-21(16-19)24(27-26-22)28-12-14-30-15-13-28;24-13-3-6-19-22-20(27-26-19)12-11-18-21(22)16-4-1-2-5-17(16)23(25-18)14-7-9-15(28)10-8-14/h3,10-12,19,21,25,27,30,34H,1,4-5,7-8,13-18H2,2H3;6-8,10-12,15,34H,4-5,9H2,1-3H3,(H,30,31);4,6-11,16,29H,1-3,5,12-15H2,(H,26,27);7-9,11-12,15,28H,1-2,4-5,10,13,24H2,(H,26,27)/b;;25-23+;.

What are the key properties of 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol?

4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol has a molecular weight of 1698.07 g/mol, XLogP of 15.74, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-aminoprop-1-ynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]cyclohexa-2,4-dien-1-ol;4-[C-(cyclohexen-1-yl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)carbonimidoyl]phenol;4-[4-[5-ethenyl-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4,5-dihydro-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinolin-1-yl]cyclohexa-2,4-dien-1-ol;4-[9-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8-propyl-3H-pyrazolo[4,3-f]quinolin-7-yl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 160914759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).