N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one

C110H94F3N23O — CID 157459770

About N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one

N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one (PubChem CID 157459770) has the molecular formula C110H94F3N23O and a molecular weight of 1811.12 g/mol. Its IUPAC name is N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one.

Molecular Properties

• Compound Name: N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one
• PubChem CID: 157459770
• Molecular Formula: C110H94F3N23O
• Molecular Weight: 1811.12 g/mol
• Exact Mass: 1809.80
• IUPAC Name: N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one
• SMILES: C1=NCc2ccc(-c3nc4ccc5[nH]nc(-c6ccncc6)c5c4c4c3CCCC4)cc21.CC(=O)Cn1cc(-c2n[nH]c3ccc4nc(-c5ccc6c(c5)C=NC6)c5c(c4c23)CCCC5)nn1.CCN(CC)CC#Cc1[nH]nc2ccc3nc(-c4ccc5c(c4)C=NC5)c4c(c3c12)CCCC4.Cn1nc(-c2n[nH]c3ccc4nc(-c5ccc6c(c5)C=NC6)c5c(c4c23)CCCC5)cc1C(F)(F)F
• InChI: InChI=1S/C29H29N5.C27H21F3N6.C27H23N7O.C27H21N5/c1-3-34(4-2)15-7-10-25-28-26(33-32-25)14-13-24-27(28)22-8-5-6-9-23(22)29(31-24)19-11-12-20-17-30-18-21(20)16-19;1-36-22(27(28,29)30)11-21(35-36)26-24-20(33-34-26)9-8-19-23(24)17-4-2-3-5-18(17)25(32-19)14-6-7-15-12-31-13-16(15)10-14;1-15(35)13-34-14-23(31-33-34)27-25-22(30-32-27)9-8-21-24(25)19-4-2-3-5-20(19)26(29-21)16-6-7-17-11-28-12-18(17)10-16;1-2-4-21-20(3-1)24-22(30-26(21)17-5-6-18-14-29-15-19(18)13-17)7-8-23-25(24)27(32-31-23)16-9-11-28-12-10-16/h11-14,16,18H,3-6,8-9,15,17H2,1-2H3,(H,32,33);6-11,13H,2-5,12H2,1H3,(H,33,34);6-10,12,14H,2-5,11,13H2,1H3,(H,30,32);5-13,15H,1-4,14H2,(H,31,32)
• InChIKey: BTTXSMXDWASITI-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 297.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1811.12
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one?

The IUPAC name of N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one (CID 157459770) is N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one.

What is the SMILES notation for N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one?

The canonical SMILES for N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one is C1=NCc2ccc(-c3nc4ccc5[nH]nc(-c6ccncc6)c5c4c4c3CCCC4)cc21.CC(=O)Cn1cc(-c2n[nH]c3ccc4nc(-c5ccc6c(c5)C=NC6)c5c(c4c23)CCCC5)nn1.CCN(CC)CC#Cc1[nH]nc2ccc3nc(-c4ccc5c(c4)C=NC5)c4c(c3c12)CCCC4.Cn1nc(-c2n[nH]c3ccc4nc(-c5ccc6c(c5)C=NC6)c5c(c4c23)CCCC5)cc1C(F)(F)F.

What is the InChIKey of N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one?

The InChIKey is BTTXSMXDWASITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5.C27H21F3N6.C27H23N7O.C27H21N5/c1-3-34(4-2)15-7-10-25-28-26(33-32-25)14-13-24-27(28)22-8-5-6-9-23(22)29(31-24)19-11-12-20-17-30-18-21(20)16-19;1-36-22(27(28,29)30)11-21(35-36)26-24-20(33-34-26)9-8-19-23(24)17-4-2-3-5-18(17)25(32-19)14-6-7-15-12-31-13-16(15)10-14;1-15(35)13-34-14-23(31-33-34)27-25-22(30-32-27)9-8-21-24(25)19-4-2-3-5-20(19)26(29-21)16-6-7-17-11-28-12-18(17)10-16;1-2-4-21-20(3-1)24-22(30-26(21)17-5-6-18-14-29-15-19(18)13-17)7-8-23-25(24)27(32-31-23)16-9-11-28-12-10-16/h11-14,16,18H,3-6,8-9,15,17H2,1-2H3,(H,32,33);6-11,13H,2-5,12H2,1H3,(H,33,34);6-10,12,14H,2-5,11,13H2,1H3,(H,30,32);5-13,15H,1-4,14H2,(H,31,32).

What are the key properties of N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one?

N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one has a molecular weight of 1811.12 g/mol, XLogP of 21.38, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]prop-2-yn-1-amine;7-(1H-isoindol-5-yl)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;7-(1H-isoindol-5-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;1-[4-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]propan-2-one is sourced from PubChem (CID 157459770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).