2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate

C97H84F10N26O5 — CID 172934066

IUPAC2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
SMILESC/C=N/N/C=C/C1Nc2ccc3n[nH]c(CO)c3c2C2=C1CCCC2.C=Cc1[nH]ncc1-c1cnc(-c2cn[nH]c2CN2C(=O)c3ccccc3C2=O)cc1CCCC.O=COc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12.[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4n[nH]c(C)c4c23)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C26H24N6O2.C19H16F3N5.C19H23N5O.C18H13F4N5.C15H8F3N5O2/c1-3-5-8-16-11-23(27-12-19(16)20-13-28-30-22(20)4-2)21-14-29-31-24(21)15-32-25(33)17-9-6-7-10-18(17)26(32)34;1-9-15-14(26-25-9)7-6-13-16(15)10-4-2-3-5-11(10)17(24-13)12-8-23-27-18(12)19(20,21)22;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;19-12-5-13-10(6-23-26-13)14-8-3-1-2-4-9(8)15(25-16(12)14)11-7-24-27-17(11)18(20,21)22;16-15(17,18)14-8(5-20-23-14)11-3-12(25-6-24)13-7-4-19-22-9(7)1-2-10(13)21-11/h4,6-7,9-14H,2-3,5,8,15H2,1H3,(H,28,30)(H,29,31);6-8H,2-5H2,1H3,(H,23,27)(H,25,26);2,7-10,14,21-22,25H,3-6,11H2,1H3,(H,23,24);5-7H,1-4H2,(H,23,26)(H,24,27);1-6H,(H,19,22)(H,20,23)/b;;10-9+,20-2+;;/i;2D2,3D2,5D2;;1D2,2D2,4D2;
InChIKeyQKNNYSASNCWPJT-XMHMQEQGSA-N
MW1895.97 g/mol
LogP20.23
Rot. Bonds17

About 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate

2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate (PubChem CID 172934066) has the molecular formula C97H84F10N26O5 and a molecular weight of 1895.97 g/mol. Its IUPAC name is 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate.

Molecular Properties

Compound Name2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
PubChem CID172934066
Molecular FormulaC97H84F10N26O5
Molecular Weight1895.97 g/mol
Exact Mass1894.77
IUPAC Name2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
SMILESC/C=N/N/C=C/C1Nc2ccc3n[nH]c(CO)c3c2C2=C1CCCC2.C=Cc1[nH]ncc1-c1cnc(-c2cn[nH]c2CN2C(=O)c3ccccc3C2=O)cc1CCCC.O=COc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12.[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4n[nH]c(C)c4c23)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C26H24N6O2.C19H16F3N5.C19H23N5O.C18H13F4N5.C15H8F3N5O2/c1-3-5-8-16-11-23(27-12-19(16)20-13-28-30-22(20)4-2)21-14-29-31-24(21)15-32-25(33)17-9-6-7-10-18(17)26(32)34;1-9-15-14(26-25-9)7-6-13-16(15)10-4-2-3-5-11(10)17(24-13)12-8-23-27-18(12)19(20,21)22;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;19-12-5-13-10(6-23-26-13)14-8-3-1-2-4-9(8)15(25-16(12)14)11-7-24-27-17(11)18(20,21)22;16-15(17,18)14-8(5-20-23-14)11-3-12(25-6-24)13-7-4-19-22-9(7)1-2-10(13)21-11/h4,6-7,9-14H,2-3,5,8,15H2,1H3,(H,28,30)(H,29,31);6-8H,2-5H2,1H3,(H,23,27)(H,25,26);2,7-10,14,21-22,25H,3-6,11H2,1H3,(H,23,24);5-7H,1-4H2,(H,23,26)(H,24,27);1-6H,(H,19,22)(H,20,23)/b;;10-9+,20-2+;;/i;2D2,3D2,5D2;;1D2,2D2,4D2;
InChIKeyQKNNYSASNCWPJT-XMHMQEQGSA-N
XLogP20.23
TPSA430.01 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001895.97
LogP ≤ 520.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The IUPAC name of 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate (CID 172934066) is 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate.
What is the SMILES notation for 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The canonical SMILES for 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate is C/C=N/N/C=C/C1Nc2ccc3n[nH]c(CO)c3c2C2=C1CCCC2.C=Cc1[nH]ncc1-c1cnc(-c2cn[nH]c2CN2C(=O)c3ccccc3C2=O)cc1CCCC.O=COc1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12.[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])Cc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4n[nH]c(C)c4c23)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The InChIKey is QKNNYSASNCWPJT-XMHMQEQGSA-N. The full InChI is InChI=1S/C26H24N6O2.C19H16F3N5.C19H23N5O.C18H13F4N5.C15H8F3N5O2/c1-3-5-8-16-11-23(27-12-19(16)20-13-28-30-22(20)4-2)21-14-29-31-24(21)15-32-25(33)17-9-6-7-10-18(17)26(32)34;1-9-15-14(26-25-9)7-6-13-16(15)10-4-2-3-5-11(10)17(24-13)12-8-23-27-18(12)19(20,21)22;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;19-12-5-13-10(6-23-26-13)14-8-3-1-2-4-9(8)15(25-16(12)14)11-7-24-27-17(11)18(20,21)22;16-15(17,18)14-8(5-20-23-14)11-3-12(25-6-24)13-7-4-19-22-9(7)1-2-10(13)21-11/h4,6-7,9-14H,2-3,5,8,15H2,1H3,(H,28,30)(H,29,31);6-8H,2-5H2,1H3,(H,23,27)(H,25,26);2,7-10,14,21-22,25H,3-6,11H2,1H3,(H,23,24);5-7H,1-4H2,(H,23,26)(H,24,27);1-6H,(H,19,22)(H,20,23)/b;;10-9+,20-2+;;/i;2D2,3D2,5D2;;1D2,2D2,4D2;.
What are the key properties of 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate has a molecular weight of 1895.97 g/mol, XLogP of 20.23, 17 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-1H-pyrazol-5-yl]methyl]isoindole-1,3-dione;[7-[(E)-2-[(2E)-2-ethylidenehydrazinyl]ethenyl]-6,7,8,9,10,11-hexahydro-2H-pyrazolo[4,3-a]phenanthridin-1-yl]methanol;8,8,9,9,10,10-hexadeuterio-5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,11-dihydropyrazolo[4,3-a]phenanthridine;8,8,9,9,10,10-hexadeuterio-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,11-dihydropyrazolo[4,3-a]phenanthridine;[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl] formate is sourced from PubChem (CID 172934066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).