4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one

C76H74N22O8 — CID 158698000

About 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one

4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 158698000) has the molecular formula C76H74N22O8 and a molecular weight of 1423.57 g/mol. Its IUPAC name is 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• PubChem CID: 158698000
• Molecular Formula: C76H74N22O8
• Molecular Weight: 1423.57 g/mol
• Exact Mass: 1422.61
• IUPAC Name: 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-c4nc5ccccc5o4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-n4cc5ccccc5n4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C26H24N8O2.C26H23N7O3.C24H27N7O3/c1-2-21(35)32-13-5-7-19(15-32)34-24-22(25(27)28-29-26(24)36)23(31-34)16-9-11-18(12-10-16)33-14-17-6-3-4-8-20(17)30-33;1-2-20(34)32-13-5-6-17(14-32)33-23-21(24(27)29-30-25(23)35)22(31-33)15-9-11-16(12-10-15)26-28-18-7-3-4-8-19(18)36-26;1-2-18(32)30-13-5-6-17(14-30)31-21-19(22(25)26-27-23(21)33)20(28-31)15-7-9-16(10-8-15)24(34)29-11-3-4-12-29/h2-4,6,8-12,14,19H,1,5,7,13,15H2,(H2,27,28)(H,29,36);2-4,7-12,17H,1,5-6,13-14H2,(H2,27,29)(H,30,35);2,7-10,17H,1,3-6,11-14H2,(H2,25,26)(H,27,33)/t19-;2*17-/m111/s1
• InChIKey: IHEMAVXFBMIXDG-VFROHXCPSA-N
• XLogP: 8.54
• TPSA: 393.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.57
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The IUPAC name of 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 158698000) is 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The canonical SMILES for 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-c4nc5ccccc5o4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-n4cc5ccccc5n4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The InChIKey is IHEMAVXFBMIXDG-VFROHXCPSA-N. The full InChI is InChI=1S/C26H24N8O2.C26H23N7O3.C24H27N7O3/c1-2-21(35)32-13-5-7-19(15-32)34-24-22(25(27)28-29-26(24)36)23(31-34)16-9-11-18(12-10-16)33-14-17-6-3-4-8-20(17)30-33;1-2-20(34)32-13-5-6-17(14-32)33-23-21(24(27)29-30-25(23)35)22(31-33)15-9-11-16(12-10-15)26-28-18-7-3-4-8-19(18)36-26;1-2-18(32)30-13-5-6-17(14-30)31-21-19(22(25)26-27-23(21)33)20(28-31)15-7-9-16(10-8-15)24(34)29-11-3-4-12-29/h2-4,6,8-12,14,19H,1,5,7,13,15H2,(H2,27,28)(H,29,36);2-4,7-12,17H,1,5-6,13-14H2,(H2,27,29)(H,30,35);2,7-10,17H,1,3-6,11-14H2,(H2,25,26)(H,27,33)/t19-;2*17-/m111/s1.

What are the key properties of 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 1423.57 g/mol, XLogP of 8.54, 12 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-indazol-2-ylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 158698000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).