(1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride

C91H103FN28O3S — CID 172955953

About (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride

(1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride (PubChem CID 172955953) has the molecular formula C91H103FN28O3S and a molecular weight of 1688.08 g/mol. Its IUPAC name is (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride.

Molecular Properties

• Compound Name: (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride
• PubChem CID: 172955953
• Molecular Formula: C91H103FN28O3S
• Molecular Weight: 1688.08 g/mol
• Exact Mass: 1686.85
• IUPAC Name: (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride
• SMILES: C=CCN/N=C\C/C=C/N=C(\C=C\C)c1ccc2nc(N)sc2c1.CC(=O)NC1CCc2c(c(-c3cn[nH]c3C)nc3ccc4[nH]ncc4c23)C1.CNC.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CN(C)CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1COCC2.F.[H]/N=C/C(/C(=C/N)C1=C(Cc2cn[nH]c2C)CCO1)=C(\N)C=C
• InChI: InChI=1S/C20H20N6O.C18H18N6.C18H21N5S.C17H15N5O.C16H21N5O.C2H7N.FH/c1-10-15(8-21-25-10)20-14-7-12(23-11(2)27)3-4-13(14)19-16-9-22-26-17(16)5-6-18(19)24-20;1-10-12(7-19-22-10)18-14-9-24(2)6-5-11(14)17-13-8-20-23-15(13)3-4-16(17)21-18;1-3-7-15(20-11-5-6-12-22-21-10-4-2)14-8-9-16-17(13-14)24-18(19)23-16;1-9-11(6-18-21-9)17-13-8-23-5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17;1-3-15(19)13(7-17)14(8-18)16-11(4-5-22-16)6-12-9-20-21-10(12)2;1-3-2;/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,21,25)(H,22,26)(H,23,27);3-4,7-8H,5-6,9H2,1-2H3,(H,19,22)(H,20,23);3-5,7-9,11-13,21H,2,6,10H2,1H3,(H2,19,23);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22);3,7-9,17H,1,4-6,18-19H2,2H3,(H,20,21);3H,1-2H3;1H/b;;7-3+,11-5+,20-15+,22-12-;;14-8-,15-13+,17-7+
• InChIKey: KQLFSQQEFHMUMD-RLYOAXCLSA-N
• XLogP: 14.21
• TPSA: 453.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.08
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride?

The IUPAC name of (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride (CID 172955953) is (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride.

What is the SMILES notation for (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride?

The canonical SMILES for (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride is C=CCN/N=C\C/C=C/N=C(\C=C\C)c1ccc2nc(N)sc2c1.CC(=O)NC1CCc2c(c(-c3cn[nH]c3C)nc3ccc4[nH]ncc4c23)C1.CNC.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CN(C)CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1COCC2.F.[H]/N=C/C(/C(=C/N)C1=C(Cc2cn[nH]c2C)CCO1)=C(\N)C=C.

What is the InChIKey of (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride?

The InChIKey is KQLFSQQEFHMUMD-RLYOAXCLSA-N. The full InChI is InChI=1S/C20H20N6O.C18H18N6.C18H21N5S.C17H15N5O.C16H21N5O.C2H7N.FH/c1-10-15(8-21-25-10)20-14-7-12(23-11(2)27)3-4-13(14)19-16-9-22-26-17(16)5-6-18(19)24-20;1-10-12(7-19-22-10)18-14-9-24(2)6-5-11(14)17-13-8-20-23-15(13)3-4-16(17)21-18;1-3-7-15(20-11-5-6-12-22-21-10-4-2)14-8-9-16-17(13-14)24-18(19)23-16;1-9-11(6-18-21-9)17-13-8-23-5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17;1-3-15(19)13(7-17)14(8-18)16-11(4-5-22-16)6-12-9-20-21-10(12)2;1-3-2;/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,21,25)(H,22,26)(H,23,27);3-4,7-8H,5-6,9H2,1-2H3,(H,19,22)(H,20,23);3-5,7-9,11-13,21H,2,6,10H2,1H3,(H2,19,23);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22);3,7-9,17H,1,4-6,18-19H2,2H3,(H,20,21);3H,1-2H3;1H/b;;7-3+,11-5+,20-15+,22-12-;;14-8-,15-13+,17-7+;;.

What are the key properties of (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride?

(1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride has a molecular weight of 1688.08 g/mol, XLogP of 14.21, 18 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3Z)-3-methanimidoyl-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrofuran-5-yl]hexa-1,3,5-triene-1,4-diamine;N-methylmethanamine;9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine;8-(5-methyl-1H-pyrazol-4-yl)-5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;N-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]acetamide;6-[C-[(E)-prop-1-enyl]-N-[(E,4Z)-4-(prop-2-enylhydrazinylidene)but-1-enyl]carbonimidoyl]-1,3-benzothiazol-2-amine;hydrofluoride is sourced from PubChem (CID 172955953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).