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

C71H66Cl3N17O6 — CID 158535113

IUPAC2-(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
SMILESC.C.C.CNC(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCCc1ccc([N+](=O)[O-])c2nonc12.OCCn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C29H23ClN8O4.C20H16ClN5O.C19H15ClN4O.3CH4/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;20-16-15-17(13-7-3-1-4-8-13)23-24(11-12-25)19(15)22-21-18(16)14-9-5-2-6-10-14;;;/h1-6,9-12,14-15H,7-8,13,16-17H2,(H,31,39);2-11H,12H2,1H3,(H,22,27);1-10,25H,11-12H2;3*1H4
InChIKeyYMABMHHGDUEUIS-UHFFFAOYSA-N
MW1359.78 g/mol
LogP14.67
Rot. Bonds18

About 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

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 (PubChem CID 158535113) has the molecular formula C71H66Cl3N17O6 and a molecular weight of 1359.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158535113
Molecular FormulaC71H66Cl3N17O6
Molecular Weight1359.78 g/mol
Exact Mass1357.44
IUPAC Name2-(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
SMILESC.C.C.CNC(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCCc1ccc([N+](=O)[O-])c2nonc12.OCCn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C29H23ClN8O4.C20H16ClN5O.C19H15ClN4O.3CH4/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;20-16-15-17(13-7-3-1-4-8-13)23-24(11-12-25)19(15)22-21-18(16)14-9-5-2-6-10-14;;;/h1-6,9-12,14-15H,7-8,13,16-17H2,(H,31,39);2-11H,12H2,1H3,(H,22,27);1-10,25H,11-12H2;3*1H4
InChIKeyYMABMHHGDUEUIS-UHFFFAOYSA-N
XLogP14.67
TPSA291.29 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.78
LogP ≤ 514.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CNC(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)NCCCCc1ccc([N+](=O)[O-])c2nonc12.OCCn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.
What is the InChIKey of 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?
The InChIKey is YMABMHHGDUEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN8O4.C20H16ClN5O.C19H15ClN4O.3CH4/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;20-16-15-17(13-7-3-1-4-8-13)23-24(11-12-25)19(15)22-21-18(16)14-9-5-2-6-10-14;;;/h1-6,9-12,14-15H,7-8,13,16-17H2,(H,31,39);2-11H,12H2,1H3,(H,22,27);1-10,25H,11-12H2;3*1H4.
What are the key properties of 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?
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 has a molecular weight of 1359.78 g/mol, XLogP of 14.67, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158535113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).