zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate

C16H17N7O8Zn — CID 139051469

IUPACzinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate
SMILESCCCCOC(=O)c1cc(-n2cccn2)nc(-n2cccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2]
InChIInChI=1S/C16H17N5O2.2NO3.Zn/c1-2-3-10-23-16(22)13-11-14(20-8-4-6-17-20)19-15(12-13)21-9-5-7-18-21;2*2-1(3)4;/h4-9,11-12H,2-3,10H2,1H3;;;/q;2*-1;+2
InChIKeyLUNJVAQWXLDZDB-UHFFFAOYSA-N
MW500.74 g/mol
LogP1.93
Rot. Bonds6

About zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate

zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate (PubChem CID 139051469) has the molecular formula C16H17N7O8Zn and a molecular weight of 500.74 g/mol. Its IUPAC name is zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate.

Molecular Properties

Compound Namezinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate
PubChem CID139051469
Molecular FormulaC16H17N7O8Zn
Molecular Weight500.74 g/mol
Exact Mass499.04
IUPAC Namezinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate
SMILESCCCCOC(=O)c1cc(-n2cccn2)nc(-n2cccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2]
InChIInChI=1S/C16H17N5O2.2NO3.Zn/c1-2-3-10-23-16(22)13-11-14(20-8-4-6-17-20)19-15(12-13)21-9-5-7-18-21;2*2-1(3)4;/h4-9,11-12H,2-3,10H2,1H3;;;/q;2*-1;+2
InChIKeyLUNJVAQWXLDZDB-UHFFFAOYSA-N
XLogP1.93
TPSA207.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate
CID 101377862
(111C)butyl benzoate
CID 11994383
3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 75519742
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2068816
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 3-formyl-4-nitrobenzoate
CID 91501661

Frequently Asked Questions

What is the IUPAC name of zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate?
The IUPAC name of zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate (CID 139051469) is zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate.
What is the SMILES notation for zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate?
The canonical SMILES for zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate is CCCCOC(=O)c1cc(-n2cccn2)nc(-n2cccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].
What is the InChIKey of zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate?
The InChIKey is LUNJVAQWXLDZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2.2NO3.Zn/c1-2-3-10-23-16(22)13-11-14(20-8-4-6-17-20)19-15(12-13)21-9-5-7-18-21;2*2-1(3)4;/h4-9,11-12H,2-3,10H2,1H3;;;/q;2*-1;+2.
What are the key properties of zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate?
zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate has a molecular weight of 500.74 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;butyl 2,6-di(pyrazol-1-yl)pyridine-4-carboxylate;dinitrate is sourced from PubChem (CID 139051469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).