2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine

C67H51Cl3FN17O5 — CID 158304910

IUPAC2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine
SMILESCNC(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccc(F)cc3)nnc21.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCCc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C29H23ClN8O4.C20H16ClN5O.C18H12ClFN4/c30-24-23-25(18-9-3-1-4-10-18)34-37(29(23)33-32-26(24)19-11-5-2-6-12-19)17-22(39)31-16-8-7-13-20-14-15-21(38(40)41)28-27(20)35-42-36-28;1-22-15(27)12-26-20-16(18(25-26)13-8-4-2-5-9-13)17(21)19(23-24-20)14-10-6-3-7-11-14;1-24-18-14(16(23-24)11-5-3-2-4-6-11)15(19)17(21-22-18)12-7-9-13(20)10-8-12/h1-6,9-12,14-15H,7-8,13,16-17H2,(H,31,39);2-11H,12H2,1H3,(H,22,27);2-10H,1H3
InChIKeyHCYNMCBBQPTDJH-UHFFFAOYSA-N
MW1299.62 g/mol
LogP13.45
Rot. Bonds16

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 158304910) has the molecular formula C67H51Cl3FN17O5 and a molecular weight of 1299.62 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine
PubChem CID158304910
Molecular FormulaC67H51Cl3FN17O5
Molecular Weight1299.62 g/mol
Exact Mass1297.33
IUPAC Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine
SMILESCNC(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccc(F)cc3)nnc21.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCCc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C29H23ClN8O4.C20H16ClN5O.C18H12ClFN4/c30-24-23-25(18-9-3-1-4-10-18)34-37(29(23)33-32-26(24)19-11-5-2-6-12-19)17-22(39)31-16-8-7-13-20-14-15-21(38(40)41)28-27(20)35-42-36-28;1-22-15(27)12-26-20-16(18(25-26)13-8-4-2-5-9-13)17(21)19(23-24-20)14-10-6-3-7-11-14;1-24-18-14(16(23-24)11-5-3-2-4-6-11)15(19)17(21-22-18)12-7-9-13(20)10-8-12/h1-6,9-12,14-15H,7-8,13,16-17H2,(H,31,39);2-11H,12H2,1H3,(H,22,27);2-10H,1H3
InChIKeyHCYNMCBBQPTDJH-UHFFFAOYSA-N
XLogP13.45
TPSA271.06 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.62
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chloro-3,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)-N-(3-(7-nitrobenzo[c][1,2,5]oxadiazol-4-ylamino)propyl)acetamide
CID 66576723
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]propyl]acetamide
CID 89821807
[7-[3-[[2-(4-Chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-4-yl]-methoxy-oxoazanium
CID 123559008
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide
CID 126587051
2-(3,5-diphenyl-4-propylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]propyl]acetamide;ethane
CID 144467341
[4-[3-[[2-(4-Chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]amino]propylamino]-2,1,3-benzoxadiazol-7-yl]-hydroxyazanium
CID 144467363
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide
CID 147803259
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanol;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;methane
CID 158535113
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[2-(dimethylamino)ethyl]acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylpiperazin-1-yl)ethanone;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine
CID 158901810
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanol;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide
CID 160649345
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[2-(dimethylamino)ethyl]acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylpiperazin-1-yl)ethanone;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine
CID 161837569
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-(dimethylamino)propyl]acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-prop-1-en-2-ylpiperazin-1-yl)ethanone
CID 162046262

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine (CID 158304910) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine is CNC(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccc(F)cc3)nnc21.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCCc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is HCYNMCBBQPTDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN8O4.C20H16ClN5O.C18H12ClFN4/c30-24-23-25(18-9-3-1-4-10-18)34-37(29(23)33-32-26(24)19-11-5-2-6-12-19)17-22(39)31-16-8-7-13-20-14-15-21(38(40)41)28-27(20)35-42-36-28;1-22-15(27)12-26-20-16(18(25-26)13-8-4-2-5-9-13)17(21)19(23-24-20)14-10-6-3-7-11-14;1-24-18-14(16(23-24)11-5-3-2-4-6-11)15(19)17(21-22-18)12-7-9-13(20)10-8-12/h1-6,9-12,14-15H,7-8,13,16-17H2,(H,31,39);2-11H,12H2,1H3,(H,22,27);2-10H,1H3.
What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine?
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 1299.62 g/mol, XLogP of 13.45, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butyl]acetamide;4-chloro-5-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 158304910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).