4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

C103H99N25O13S — CID 162178716

About 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 162178716) has the molecular formula C103H99N25O13S and a molecular weight of 1927.15 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• PubChem CID: 162178716
• Molecular Formula: C103H99N25O13S
• Molecular Weight: 1927.15 g/mol
• Exact Mass: 1925.76
• IUPAC Name: 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1.C=CS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C29H27N7O3.C26H26N6O3.C24H24N6O4S.C24H22N6O3/c30-16-20(15-18-8-9-18)29(38)35-14-4-5-21(17-35)36-26-24(27(31)32-33-28(26)37)25(34-36)19-10-12-23(13-11-19)39-22-6-2-1-3-7-22;1-2-21(33)28-17-10-12-18(13-11-17)32-24-22(25(27)29-30-26(24)34)23(31-32)16-8-14-20(15-9-16)35-19-6-4-3-5-7-19;1-2-35(32,33)29-14-6-7-17(15-29)30-22-20(23(25)26-27-24(22)31)21(28-30)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18;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/h1-3,6-7,10-13,15,18,21H,4-5,8-9,14,17H2,(H2,31,32)(H,33,37);2-9,14-15,17-18H,1,10-13H2,(H2,27,29)(H,28,33)(H,30,34);2-5,8-13,17H,1,6-7,14-15H2,(H2,25,26)(H,27,31);2-11,16H,1,12-14H2,(H2,25,26)(H,27,32)/t21-;;17-;16-/m1.11/s1
• InChIKey: ZOSSLPNWANNFHC-AFDQHJADSA-N
• XLogP: 14.52
• TPSA: 526.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1927.15
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The IUPAC name of 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 162178716) is 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The canonical SMILES for 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1.C=CS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The InChIKey is ZOSSLPNWANNFHC-AFDQHJADSA-N. The full InChI is InChI=1S/C29H27N7O3.C26H26N6O3.C24H24N6O4S.C24H22N6O3/c30-16-20(15-18-8-9-18)29(38)35-14-4-5-21(17-35)36-26-24(27(31)32-33-28(26)37)25(34-36)19-10-12-23(13-11-19)39-22-6-2-1-3-7-22;1-2-21(33)28-17-10-12-18(13-11-17)32-24-22(25(27)29-30-26(24)34)23(31-32)16-8-14-20(15-9-16)35-19-6-4-3-5-7-19;1-2-35(32,33)29-14-6-7-17(15-29)30-22-20(23(25)26-27-24(22)31)21(28-30)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18;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/h1-3,6-7,10-13,15,18,21H,4-5,8-9,14,17H2,(H2,31,32)(H,33,37);2-9,14-15,17-18H,1,10-13H2,(H2,27,29)(H,28,33)(H,30,34);2-5,8-13,17H,1,6-7,14-15H2,(H2,25,26)(H,27,31);2-11,16H,1,12-14H2,(H2,25,26)(H,27,32)/t21-;;17-;16-/m1.11/s1.

What are the key properties of 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 1927.15 g/mol, XLogP of 14.52, 23 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 162178716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).