5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one

C92H97F6N15O17S3 — CID 161106193

About 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one

5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 161106193) has the molecular formula C92H97F6N15O17S3 and a molecular weight of 1895.06 g/mol. Its IUPAC name is 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
• PubChem CID: 161106193
• Molecular Formula: C92H97F6N15O17S3
• Molecular Weight: 1895.06 g/mol
• Exact Mass: 1893.63
• IUPAC Name: 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
• SMILES: CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(O)c(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(OCc5ccccc5)c(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(OCc5ccccc5)c([N+](=O)[O-])c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
• InChI: InChI=1S/C33H33F2N5O7S.C33H35F2N5O5S.C26H29F2N5O5S/c1-33(9-10-33)22-47-31-29(19-36-39(32(31)41)27-17-25(34)16-26(35)18-27)37-11-13-38(14-12-37)48(44,45)21-24-7-8-30(28(15-24)40(42)43)46-20-23-5-3-2-4-6-23;1-33(9-10-33)22-45-31-29(19-37-40(32(31)41)27-17-25(34)16-26(35)18-27)38-11-13-39(14-12-38)46(42,43)21-24-7-8-30(28(36)15-24)44-20-23-5-3-2-4-6-23;1-26(4-5-26)16-38-24-22(14-30-33(25(24)35)20-12-18(27)11-19(28)13-20)31-6-8-32(9-7-31)39(36,37)15-17-2-3-23(34)21(29)10-17/h2-8,15-19H,9-14,20-22H2,1H3;2-8,15-19H,9-14,20-22,36H2,1H3;2-3,10-14,34H,4-9,15-16,29H2,1H3
• InChIKey: UJBUVCRBHKZKTK-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 388.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.06
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?

The IUPAC name of 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one (CID 161106193) is 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one.

What is the SMILES notation for 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?

The canonical SMILES for 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(O)c(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(OCc5ccccc5)c(N)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(OCc5ccccc5)c([N+](=O)[O-])c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.

What is the InChIKey of 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?

The InChIKey is UJBUVCRBHKZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O7S.C33H35F2N5O5S.C26H29F2N5O5S/c1-33(9-10-33)22-47-31-29(19-36-39(32(31)41)27-17-25(34)16-26(35)18-27)37-11-13-38(14-12-37)48(44,45)21-24-7-8-30(28(15-24)40(42)43)46-20-23-5-3-2-4-6-23;1-33(9-10-33)22-45-31-29(19-37-40(32(31)41)27-17-25(34)16-26(35)18-27)38-11-13-39(14-12-38)46(42,43)21-24-7-8-30(28(36)15-24)44-20-23-5-3-2-4-6-23;1-26(4-5-26)16-38-24-22(14-30-33(25(24)35)20-12-18(27)11-19(28)13-20)31-6-8-32(9-7-31)39(36,37)15-17-2-3-23(34)21(29)10-17/h2-8,15-19H,9-14,20-22H2,1H3;2-8,15-19H,9-14,20-22,36H2,1H3;2-3,10-14,34H,4-9,15-16,29H2,1H3.

What are the key properties of 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?

5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 1895.06 g/mol, XLogP of 11.96, 31 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-amino-4-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;5-[4-[(3-amino-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-nitro-4-phenylmethoxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 161106193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).