1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

C104H136ClF6N34O14+ — CID 159605118

About 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159605118) has the molecular formula C104H136ClF6N34O14+ and a molecular weight of 2235.90 g/mol. Its IUPAC name is 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159605118
• Molecular Formula: C104H136ClF6N34O14+
• Molecular Weight: 2235.90 g/mol
• Exact Mass: 2234.06
• IUPAC Name: 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CC[n+]1c(N2CCCCC2)[nH]c2c(N(C)C)nn(C)c(=O)c21.CN(C)c1nn(C)c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc12.CN(C)c1nn(C)c(=O)c2nc(Cl)n(Cc3ccccc3)c12.CN(C)c1nn(C)c(=O)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3ccccc3)c12.CN(C)c1nn(C)c(=O)c2ncn(Cc3ccccc3)c12.Cn1ncc2[nH]c(C3CCCCC3)nc2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N7O3.C17H27N7O3.C17H24N6O.C15H16ClN5O.C15H17N5O.C12H16N4O.2C2HF3O2/c1-24(2,3)34-23(33)30-14-12-29(13-15-30)22-25-18-19(20(27(4)5)26-28(6)21(18)32)31(22)16-17-10-8-7-9-11-17;1-17(2,3)27-16(26)24-9-7-23(8-10-24)15-18-11-12(19-15)14(25)22(6)20-13(11)21(4)5;1-5-6-12-23-14-13(15(20(2)3)19-21(4)16(14)24)18-17(23)22-10-8-7-9-11-22;1-19(2)13-12-11(14(22)20(3)18-13)17-15(16)21(12)9-10-7-5-4-6-8-10;1-18(2)14-13-12(15(21)19(3)17-14)16-10-20(13)9-11-7-5-4-6-8-11;1-16-12(17)10-9(7-13-16)14-11(15-10)8-5-3-2-4-6-8;2*3-2(4,5)1(6)7/h7-11H,12-16H2,1-6H3;7-10H2,1-6H3,(H,18,19);7-12H2,1-4H3;4-8H,9H2,1-3H3;4-8,10H,9H2,1-3H3;7-8H,2-6H2,1H3,(H,14,15);2*(H,6,7)/p+1
• InChIKey: GNPPROCCDAKGKP-UHFFFAOYSA-O
• XLogP: 9.82
• TPSA: 499.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 16
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.90
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 159605118) is 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is CC#CC[n+]1c(N2CCCCC2)[nH]c2c(N(C)C)nn(C)c(=O)c21.CN(C)c1nn(C)c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc12.CN(C)c1nn(C)c(=O)c2nc(Cl)n(Cc3ccccc3)c12.CN(C)c1nn(C)c(=O)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3ccccc3)c12.CN(C)c1nn(C)c(=O)c2ncn(Cc3ccccc3)c12.Cn1ncc2[nH]c(C3CCCCC3)nc2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GNPPROCCDAKGKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N7O3.C17H27N7O3.C17H24N6O.C15H16ClN5O.C15H17N5O.C12H16N4O.2C2HF3O2/c1-24(2,3)34-23(33)30-14-12-29(13-15-30)22-25-18-19(20(27(4)5)26-28(6)21(18)32)31(22)16-17-10-8-7-9-11-17;1-17(2,3)27-16(26)24-9-7-23(8-10-24)15-18-11-12(19-15)14(25)22(6)20-13(11)21(4)5;1-5-6-12-23-14-13(15(20(2)3)19-21(4)16(14)24)18-17(23)22-10-8-7-9-11-22;1-19(2)13-12-11(14(22)20(3)18-13)17-15(16)21(12)9-10-7-5-4-6-8-10;1-18(2)14-13-12(15(21)19(3)17-14)16-10-20(13)9-11-7-5-4-6-8-11;1-16-12(17)10-9(7-13-16)14-11(15-10)8-5-3-2-4-6-8;2*3-2(4,5)1(6)7/h7-11H,12-16H2,1-6H3;7-10H2,1-6H3,(H,18,19);7-12H2,1-4H3;4-8H,9H2,1-3H3;4-8,10H,9H2,1-3H3;7-8H,2-6H2,1H3,(H,14,15);2*(H,6,7)/p+1.

What are the key properties of 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2235.90 g/mol, XLogP of 9.82, 16 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-chloro-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;1-benzyl-7-(dimethylamino)-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-7-(dimethylamino)-5-methyl-2-piperidin-1-yl-1H-imidazo[4,5-d]pyridazin-3-ium-4-one;2-cyclohexyl-5-methyl-1H-imidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159605118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).