5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate

C25H28Br3N7O5 — CID 158534989

IUPAC5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate
SMILESCC(=O)CC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(Br)cn1.Cc1cc(-c2ccc(Br)cn2)n[nH]1.O.[H]/N=N/[H].[H][H]
InChIInChI=1S/C9H8BrN3.C9H8BrNO2.C7H6BrNO2.H2N2.H2O.H2/c1-6-4-9(13-12-6)8-3-2-7(10)5-11-8;1-6(12)4-9(13)8-3-2-7(10)5-11-8;1-11-7(10)6-3-2-5(8)4-9-6;1-2;;/h2-5H,1H3,(H,12,13);2-3,5H,4H2,1H3;2-4H,1H3;1-2H;1H2;1H/b;;;2-1+;;
InChIKeyDRHMSLOLGNKTIF-LVOIGFPFSA-N
MW746.26 g/mol
LogP6.20
Rot. Bonds5

About 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate

5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate (PubChem CID 158534989) has the molecular formula C25H28Br3N7O5 and a molecular weight of 746.26 g/mol. Its IUPAC name is 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate.

Molecular Properties

Compound Name5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate
PubChem CID158534989
Molecular FormulaC25H28Br3N7O5
Molecular Weight746.26 g/mol
Exact Mass742.97
IUPAC Name5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate
SMILESCC(=O)CC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(Br)cn1.Cc1cc(-c2ccc(Br)cn2)n[nH]1.O.[H]/N=N/[H].[H][H]
InChIInChI=1S/C9H8BrN3.C9H8BrNO2.C7H6BrNO2.H2N2.H2O.H2/c1-6-4-9(13-12-6)8-3-2-7(10)5-11-8;1-6(12)4-9(13)8-3-2-7(10)5-11-8;1-11-7(10)6-3-2-5(8)4-9-6;1-2;;/h2-5H,1H3,(H,12,13);2-3,5H,4H2,1H3;2-4H,1H3;1-2H;1H2;1H/b;;;2-1+;;
InChIKeyDRHMSLOLGNKTIF-LVOIGFPFSA-N
XLogP6.20
TPSA206.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.26
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate?
The IUPAC name of 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate (CID 158534989) is 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate.
What is the SMILES notation for 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate?
The canonical SMILES for 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate is CC(=O)CC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(Br)cn1.Cc1cc(-c2ccc(Br)cn2)n[nH]1.O.[H]/N=N/[H].[H][H].
What is the InChIKey of 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate?
The InChIKey is DRHMSLOLGNKTIF-LVOIGFPFSA-N. The full InChI is InChI=1S/C9H8BrN3.C9H8BrNO2.C7H6BrNO2.H2N2.H2O.H2/c1-6-4-9(13-12-6)8-3-2-7(10)5-11-8;1-6(12)4-9(13)8-3-2-7(10)5-11-8;1-11-7(10)6-3-2-5(8)4-9-6;1-2;;/h2-5H,1H3,(H,12,13);2-3,5H,4H2,1H3;2-4H,1H3;1-2H;1H2;1H/b;;;2-1+;;.
What are the key properties of 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate?
5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate has a molecular weight of 746.26 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-(5-bromo-2-pyridinyl)butane-1,3-dione;diazene;methyl 5-bromopyridine-2-carboxylate;molecular hydrogen;hydrate is sourced from PubChem (CID 158534989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).