copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate

C22H30Br2CuN6O3 — CID 139151836

IUPACcopper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate
SMILESCc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.O.O.O.[Br-].[Br-].[Cu+2]
InChIInChI=1S/C22H24N6.2BrH.Cu.3H2O/c1-15-11-17(3)27(25-15)13-19-7-5-9-21(23-19)22-10-6-8-20(24-22)14-28-18(4)12-16(2)26-28;;;;;;/h5-12H,13-14H2,1-4H3;2*1H;;3*1H2/q;;;+2;;;/p-2
InChIKeyVCHRUJFATSQDBM-UHFFFAOYSA-L
MW649.88 g/mol
LogP-4.60
Rot. Bonds5

About copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate

copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate (PubChem CID 139151836) has the molecular formula C22H30Br2CuN6O3 and a molecular weight of 649.88 g/mol. Its IUPAC name is copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate.

Molecular Properties

Compound Namecopper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate
PubChem CID139151836
Molecular FormulaC22H30Br2CuN6O3
Molecular Weight649.88 g/mol
Exact Mass647.00
IUPAC Namecopper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate
SMILESCc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.O.O.O.[Br-].[Br-].[Cu+2]
InChIInChI=1S/C22H24N6.2BrH.Cu.3H2O/c1-15-11-17(3)27(25-15)13-19-7-5-9-21(23-19)22-10-6-8-20(24-22)14-28-18(4)12-16(2)26-28;;;;;;/h5-12H,13-14H2,1-4H3;2*1H;;3*1H2/q;;;+2;;;/p-2
InChIKeyVCHRUJFATSQDBM-UHFFFAOYSA-L
XLogP-4.60
TPSA155.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.88
LogP ≤ 5-4.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 12988154
1-ethyl-3,5-dimethylpyrazole
CID 565993
8-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline
CID 60982843
4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride
CID 45123702
1-(furan-3-ylmethyl)-3,5-dimethylpyrazole
CID 83183212
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole;ethane
CID 144748277
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
CID 154787534
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 63810139
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-methylpyrimidin-4-amine
CID 80654966
4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
CID 166920797
1-[(1-cyclohexylpyrazol-3-yl)methyl]-3,5-dimethylpyrazole
CID 64779569
1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole
CID 63812244

Frequently Asked Questions

What is the IUPAC name of copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate?
The IUPAC name of copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate (CID 139151836) is copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate.
What is the SMILES notation for copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate?
The canonical SMILES for copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate is Cc1cc(C)n(Cc2cccc(-c3cccc(Cn4nc(C)cc4C)n3)n2)n1.O.O.O.[Br-].[Br-].[Cu+2].
What is the InChIKey of copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate?
The InChIKey is VCHRUJFATSQDBM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24N6.2BrH.Cu.3H2O/c1-15-11-17(3)27(25-15)13-19-7-5-9-21(23-19)22-10-6-8-20(24-22)14-28-18(4)12-16(2)26-28;;;;;;/h5-12H,13-14H2,1-4H3;2*1H;;3*1H2/q;;;+2;;;/p-2.
What are the key properties of copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate?
copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate has a molecular weight of 649.88 g/mol, XLogP of -4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;dibromide;trihydrate is sourced from PubChem (CID 139151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).