4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one

C104H101F3N24O12 — CID 161153484

About 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one

4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 161153484) has the molecular formula C104H101F3N24O12 and a molecular weight of 1936.10 g/mol. Its IUPAC name is 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one
• PubChem CID: 161153484
• Molecular Formula: C104H101F3N24O12
• Molecular Weight: 1936.10 g/mol
• Exact Mass: 1934.80
• IUPAC Name: 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(C)c(=O)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(CC(F)(F)F)c(=O)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(CC)c(=O)c32)C1
• InChI: InChI=1S/C27H25F3N6O3.C27H28N6O3.C26H26N6O3.C24H22N6O3/c1-2-21(37)34-14-6-7-18(15-34)36-24-22(25(31)33-35(26(24)38)16-27(28,29)30)23(32-36)17-10-12-20(13-11-17)39-19-8-4-3-5-9-19;1-3-22(34)31-16-8-9-19(17-31)33-25-23(26(28)30-32(4-2)27(25)35)24(29-33)18-12-14-21(15-13-18)36-20-10-6-5-7-11-20;1-3-21(33)31-15-7-8-18(16-31)32-24-22(25(27)29-30(2)26(24)34)23(28-32)17-11-13-20(14-12-17)35-19-9-5-4-6-10-19;1-2-19(31)29-13-12-16(14-29)30-22-20(23(25)26-27-24(22)32)21(28-30)15-8-10-18(11-9-15)33-17-6-4-3-5-7-17/h2-5,8-13,18H,1,6-7,14-16H2,(H2,31,33);3,5-7,10-15,19H,1,4,8-9,16-17H2,2H3,(H2,28,30);3-6,9-14,18H,1,7-8,15-16H2,2H3,(H2,27,29);2-11,16H,1,12-14H2,(H2,25,26)(H,27,32)
• InChIKey: UOZMFJJIUIULCY-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 443.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.10
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one?

The IUPAC name of 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 161153484) is 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one?

The canonical SMILES for 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one is C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(C)c(=O)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(CC(F)(F)F)c(=O)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(CC)c(=O)c32)C1.

What is the InChIKey of 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one?

The InChIKey is UOZMFJJIUIULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3.C27H28N6O3.C26H26N6O3.C24H22N6O3/c1-2-21(37)34-14-6-7-18(15-34)36-24-22(25(31)33-35(26(24)38)16-27(28,29)30)23(32-36)17-10-12-20(13-11-17)39-19-8-4-3-5-9-19;1-3-22(34)31-16-8-9-19(17-31)33-25-23(26(28)30-32(4-2)27(25)35)24(29-33)18-12-14-21(15-13-18)36-20-10-6-5-7-11-20;1-3-21(33)31-15-7-8-18(16-31)32-24-22(25(27)29-30(2)26(24)34)23(28-32)17-11-13-20(14-12-17)35-19-9-5-4-6-10-19;1-2-19(31)29-13-12-16(14-29)30-22-20(23(25)26-27-24(22)32)21(28-30)15-8-10-18(11-9-15)33-17-6-4-3-5-7-17/h2-5,8-13,18H,1,6-7,14-16H2,(H2,31,33);3,5-7,10-15,19H,1,4,8-9,16-17H2,2H3,(H2,28,30);3-6,9-14,18H,1,7-8,15-16H2,2H3,(H2,27,29);2-11,16H,1,12-14H2,(H2,25,26)(H,27,32).

What are the key properties of 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one?

4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 1936.10 g/mol, XLogP of 15.19, 22 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-ethyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-6-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 161153484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).