4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid

C52H50N16O5 — CID 158942357

About 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid

4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid (PubChem CID 158942357) has the molecular formula C52H50N16O5 and a molecular weight of 979.08 g/mol. Its IUPAC name is 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid.

Molecular Properties

• Compound Name: 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid
• PubChem CID: 158942357
• Molecular Formula: C52H50N16O5
• Molecular Weight: 979.08 g/mol
• Exact Mass: 978.42
• IUPAC Name: 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4c(cnn4-c4ccccc4)c3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)O.Nc1n[nH]c(=O)c2c1c(-c1ccc3c(cnn3-c3ccccc3)c1)nn2[C@@H]1CCCNC1
• InChI: InChI=1S/C26H24N8O2.C23H22N8O.C3H4O2/c1-2-21(35)32-12-6-9-19(15-32)34-24-22(25(27)29-30-26(24)36)23(31-34)16-10-11-20-17(13-16)14-28-33(20)18-7-4-3-5-8-18;24-22-19-20(29-31(17-7-4-10-25-13-17)21(19)23(32)28-27-22)14-8-9-18-15(11-14)12-26-30(18)16-5-2-1-3-6-16;1-2-3(4)5/h2-5,7-8,10-11,13-14,19H,1,6,9,12,15H2,(H2,27,29)(H,30,36);1-3,5-6,8-9,11-12,17,25H,4,7,10,13H2,(H2,24,27)(H,28,32);2H,1H2,(H,4,5)/t19-;17-;/m11./s1
• InChIKey: JKKHFRBPPIYBKS-YDWYHRNYSA-N
• XLogP: 5.95
• TPSA: 284.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	979.08
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid?

The IUPAC name of 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid (CID 158942357) is 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid.

What is the SMILES notation for 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid?

The canonical SMILES for 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4c(cnn4-c4ccccc4)c3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)O.Nc1n[nH]c(=O)c2c1c(-c1ccc3c(cnn3-c3ccccc3)c1)nn2[C@@H]1CCCNC1.

What is the InChIKey of 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid?

The InChIKey is JKKHFRBPPIYBKS-YDWYHRNYSA-N. The full InChI is InChI=1S/C26H24N8O2.C23H22N8O.C3H4O2/c1-2-21(35)32-12-6-9-19(15-32)34-24-22(25(27)29-30-26(24)36)23(31-34)16-10-11-20-17(13-16)14-28-33(20)18-7-4-3-5-8-18;24-22-19-20(29-31(17-7-4-10-25-13-17)21(19)23(32)28-27-22)14-8-9-18-15(11-14)12-26-30(18)16-5-2-1-3-6-16;1-2-3(4)5/h2-5,7-8,10-11,13-14,19H,1,6,9,12,15H2,(H2,27,29)(H,30,36);1-3,5-6,8-9,11-12,17,25H,4,7,10,13H2,(H2,24,27)(H,28,32);2H,1H2,(H,4,5)/t19-;17-;/m11./s1.

What are the key properties of 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid?

4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid has a molecular weight of 979.08 g/mol, XLogP of 5.95, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid is sourced from PubChem (CID 158942357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).