4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol

C54H57BrN12O8 — CID 158235966

About 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol

4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol (PubChem CID 158235966) has the molecular formula C54H57BrN12O8 and a molecular weight of 1082.03 g/mol. Its IUPAC name is 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol.

Molecular Properties

• Compound Name: 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol
• PubChem CID: 158235966
• Molecular Formula: C54H57BrN12O8
• Molecular Weight: 1082.03 g/mol
• Exact Mass: 1080.36
• IUPAC Name: 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(CCO)c(=O)c32)C1.OCCBr
• InChI: InChI=1S/C27H28N6O4.C25H24N6O3.C2H5BrO/c1-2-22(35)31-14-6-7-19(17-31)33-25-23(26(28)30-32(15-16-34)27(25)36)24(29-33)18-10-12-21(13-11-18)37-20-8-4-3-5-9-20;1-2-20(32)30-14-6-7-17(15-30)31-23-21(24(26)27-28-25(23)33)22(29-31)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18;3-1-2-4/h2-5,8-13,19,34H,1,6-7,14-17H2,(H2,28,30);2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33);4H,1-2H2
• InChIKey: GEYRUWXCJZOSMP-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 267.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.03
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol?

The IUPAC name of 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol (CID 158235966) is 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol.

What is the SMILES notation for 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol?

The canonical SMILES for 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nn(CCO)c(=O)c32)C1.OCCBr.

What is the InChIKey of 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol?

The InChIKey is GEYRUWXCJZOSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4.C25H24N6O3.C2H5BrO/c1-2-22(35)31-14-6-7-19(17-31)33-25-23(26(28)30-32(15-16-34)27(25)36)24(29-33)18-10-12-21(13-11-18)37-20-8-4-3-5-9-20;1-2-20(32)30-14-6-7-17(15-30)31-23-21(24(26)27-28-25(23)33)22(29-31)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18;3-1-2-4/h2-5,8-13,19,34H,1,6-7,14-17H2,(H2,28,30);2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33);4H,1-2H2.

What are the key properties of 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol?

4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol has a molecular weight of 1082.03 g/mol, XLogP of 6.86, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(2-hydroxyethyl)-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)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol is sourced from PubChem (CID 158235966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).