2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C109H130BBr2Cl2N27O19 — CID 158547945

About 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158547945) has the molecular formula C109H130BBr2Cl2N27O19 and a molecular weight of 2363.93 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158547945
• Molecular Formula: C109H130BBr2Cl2N27O19
• Molecular Weight: 2363.93 g/mol
• Exact Mass: 2359.79
• IUPAC Name: 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.CC(=O)c1cccc(CBr)c1.CC(=O)c1cccc(Cn2nc(Cl)ccc2=O)c1.CC1CCCO1.CNCCBr.CNCCn1cc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)cn1.CNCCn1cc(-c2ccc(=O)n(Cc3cccc(C(=O)O)c3)n2)cn1.COC(=O)c1cccc(Cn2nc(-c3cn[nH]c3)ccc2=O)c1.COC(=O)c1nn(C)cc1N.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=c1ccc(Cl)n[nH]1
• InChI: InChI=1S/C24H26N8O4.C18H19N5O3.C16H14N4O3.C13H11ClN2O2.C10H17BN2O2.C9H9BrO.C6H9N3O2.C5H10O.C4H3ClN2O.C3H8BrN.CH4/c1-25-9-10-31-14-18(12-26-31)19-7-8-21(33)32(28-19)13-16-5-4-6-17(11-16)23(34)27-20-15-30(2)29-22(20)24(35)36-3;1-19-7-8-22-12-15(10-20-22)16-5-6-17(24)23(21-16)11-13-3-2-4-14(9-13)18(25)26;1-23-16(22)12-4-2-3-11(7-12)10-20-15(21)6-5-14(19-20)13-8-17-18-9-13;1-9(17)11-4-2-3-10(7-11)8-16-13(18)6-5-12(14)15-16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-7(11)9-4-2-3-8(5-9)6-10;1-9-3-4(7)5(8-9)6(10)11-2;1-5-3-2-4-6-5;5-3-1-2-4(8)7-6-3;1-5-3-2-4;/h4-8,11-12,14-15,25H,9-10,13H2,1-3H3,(H,27,34);2-6,9-10,12,19H,7-8,11H2,1H3,(H,25,26);2-9H,10H2,1H3,(H,17,18);2-7H,8H2,1H3;6-7H,1-5H3;2-5H,6H2,1H3;3H,7H2,1-2H3;5H,2-4H2,1H3;1-2H,(H,7,8);5H,2-3H2,1H3;1H4
• InChIKey: HPIYZJSOBITOQF-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 572.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2363.93
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158547945) is 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.CC(=O)c1cccc(CBr)c1.CC(=O)c1cccc(Cn2nc(Cl)ccc2=O)c1.CC1CCCO1.CNCCBr.CNCCn1cc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)cn1.CNCCn1cc(-c2ccc(=O)n(Cc3cccc(C(=O)O)c3)n2)cn1.COC(=O)c1cccc(Cn2nc(-c3cn[nH]c3)ccc2=O)c1.COC(=O)c1nn(C)cc1N.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=c1ccc(Cl)n[nH]1.

What is the InChIKey of 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is HPIYZJSOBITOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4.C18H19N5O3.C16H14N4O3.C13H11ClN2O2.C10H17BN2O2.C9H9BrO.C6H9N3O2.C5H10O.C4H3ClN2O.C3H8BrN.CH4/c1-25-9-10-31-14-18(12-26-31)19-7-8-21(33)32(28-19)13-16-5-4-6-17(11-16)23(34)27-20-15-30(2)29-22(20)24(35)36-3;1-19-7-8-22-12-15(10-20-22)16-5-6-17(24)23(21-16)11-13-3-2-4-14(9-13)18(25)26;1-23-16(22)12-4-2-3-11(7-12)10-20-15(21)6-5-14(19-20)13-8-17-18-9-13;1-9(17)11-4-2-3-10(7-11)8-16-13(18)6-5-12(14)15-16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-7(11)9-4-2-3-8(5-9)6-10;1-9-3-4(7)5(8-9)6(10)11-2;1-5-3-2-4-6-5;5-3-1-2-4(8)7-6-3;1-5-3-2-4;/h4-8,11-12,14-15,25H,9-10,13H2,1-3H3,(H,27,34);2-6,9-10,12,19H,7-8,11H2,1H3,(H,25,26);2-9H,10H2,1H3,(H,17,18);2-7H,8H2,1H3;6-7H,1-5H3;2-5H,6H2,1H3;3H,7H2,1-2H3;5H,2-4H2,1H3;1-2H,(H,7,8);5H,2-3H2,1H3;1H4.

What are the key properties of 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 2363.93 g/mol, XLogP of 11.97, 29 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158547945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).