methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride

C31H27Br2Cl3N6O6S — CID 157121979

IUPACmethane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride
SMILESC.COC(=O)c1nn(-c2cc(Br)cc(CCl)c2)c2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(CO)c2)c2ncccc12.O=S(Cl)Cl
InChIInChI=1S/C15H11BrClN3O2.C15H12BrN3O3.CH4.Cl2OS/c1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-22-15(21)13-12-3-2-4-17-14(12)19(18-13)11-6-9(8-20)5-10(16)7-11;;1-4(2)3/h2-7H,8H2,1H3;2-7,20H,8H2,1H3;1H4;
InChIKeyAIBPLWGRJWUQEX-UHFFFAOYSA-N
MW877.83 g/mol
LogP7.85
Rot. Bonds6

About methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride

methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride (PubChem CID 157121979) has the molecular formula C31H27Br2Cl3N6O6S and a molecular weight of 877.83 g/mol. Its IUPAC name is methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride.

Molecular Properties

Compound Namemethane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride
PubChem CID157121979
Molecular FormulaC31H27Br2Cl3N6O6S
Molecular Weight877.83 g/mol
Exact Mass873.91
IUPAC Namemethane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride
SMILESC.COC(=O)c1nn(-c2cc(Br)cc(CCl)c2)c2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(CO)c2)c2ncccc12.O=S(Cl)Cl
InChIInChI=1S/C15H11BrClN3O2.C15H12BrN3O3.CH4.Cl2OS/c1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-22-15(21)13-12-3-2-4-17-14(12)19(18-13)11-6-9(8-20)5-10(16)7-11;;1-4(2)3/h2-7H,8H2,1H3;2-7,20H,8H2,1H3;1H4;
InChIKeyAIBPLWGRJWUQEX-UHFFFAOYSA-N
XLogP7.85
TPSA151.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.83
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride with MolForge

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Related Compounds

methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 117923773
2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 159296107
2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 160417129
Ethyl 1-(3-bromophenyl)pyrazolo[3,4-b]pyridine-3-carboxylate
CID 110458367
2-(3-Bromo-5-morpholin-4-ylphenyl)pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 117911562
1-(3-bromophenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 117911587
1-[3-Bromo-5-(1-hydroxyethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 117911808
1-(3-Bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 117912005
Methyl 2-(3-bromo-5-morpholin-4-ylphenyl)pyrazolo[3,4-b]pyridine-3-carboxylate
CID 117912023
1-[3-Bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 117912236
1-[3-Bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 117912305
Methyl 1-(3-bromophenyl)pyrazolo[3,4-b]pyridine-3-carboxylate
CID 117923566

Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride?
The IUPAC name of methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride (CID 157121979) is methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride.
What is the SMILES notation for methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride?
The canonical SMILES for methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride is C.COC(=O)c1nn(-c2cc(Br)cc(CCl)c2)c2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(CO)c2)c2ncccc12.O=S(Cl)Cl.
What is the InChIKey of methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride?
The InChIKey is AIBPLWGRJWUQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O2.C15H12BrN3O3.CH4.Cl2OS/c1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-22-15(21)13-12-3-2-4-17-14(12)19(18-13)11-6-9(8-20)5-10(16)7-11;;1-4(2)3/h2-7H,8H2,1H3;2-7,20H,8H2,1H3;1H4;.
What are the key properties of methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride?
methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride has a molecular weight of 877.83 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(hydroxymethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;thionyl dichloride is sourced from PubChem (CID 157121979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).