dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate

C25H24Br2Cl2K2N6O7 — CID 167699639

IUPACdipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate
SMILESCC(C)(O)COc1cn2ncc(C#N)c2c(Br)c1Cl.CC1(C)CO1.N#Cc1cnn2cc(O)c(Cl)c(Br)c12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C12H11BrClN3O2.C8H3BrClN3O.C4H8O.CH2O3.2K.H/c1-12(2,18)6-19-8-5-17-11(9(13)10(8)14)7(3-15)4-16-17;9-6-7(10)5(14)3-13-8(6)4(1-11)2-12-13;1-4(2)3-5-4;2-1-4-3;;;/h4-5,18H,6H2,1-2H3;2-3,14H;3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyFMFSKRCYGFDLIX-UHFFFAOYSA-M
MW829.41 g/mol
LogP-1.55
Rot. Bonds4

About dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate

dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate (PubChem CID 167699639) has the molecular formula C25H24Br2Cl2K2N6O7 and a molecular weight of 829.41 g/mol. Its IUPAC name is dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate
PubChem CID167699639
Molecular FormulaC25H24Br2Cl2K2N6O7
Molecular Weight829.41 g/mol
Exact Mass825.87
IUPAC Namedipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate
SMILESCC(C)(O)COc1cn2ncc(C#N)c2c(Br)c1Cl.CC1(C)CO1.N#Cc1cnn2cc(O)c(Cl)c(Br)c12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C12H11BrClN3O2.C8H3BrClN3O.C4H8O.CH2O3.2K.H/c1-12(2,18)6-19-8-5-17-11(9(13)10(8)14)7(3-15)4-16-17;9-6-7(10)5(14)3-13-8(6)4(1-11)2-12-13;1-4(2)3-5-4;2-1-4-3;;;/h4-5,18H,6H2,1-2H3;2-3,14H;3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyFMFSKRCYGFDLIX-UHFFFAOYSA-M
XLogP-1.55
TPSA193.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.41
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate?
The IUPAC name of dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate (CID 167699639) is dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate.
What is the SMILES notation for dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate?
The canonical SMILES for dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate is CC(C)(O)COc1cn2ncc(C#N)c2c(Br)c1Cl.CC1(C)CO1.N#Cc1cnn2cc(O)c(Cl)c(Br)c12.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate?
The InChIKey is FMFSKRCYGFDLIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11BrClN3O2.C8H3BrClN3O.C4H8O.CH2O3.2K.H/c1-12(2,18)6-19-8-5-17-11(9(13)10(8)14)7(3-15)4-16-17;9-6-7(10)5(14)3-13-8(6)4(1-11)2-12-13;1-4(2)3-5-4;2-1-4-3;;;/h4-5,18H,6H2,1-2H3;2-3,14H;3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate?
dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate has a molecular weight of 829.41 g/mol, XLogP of -1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-bromo-5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-5-chloro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane;hydride;oxido formate is sourced from PubChem (CID 167699639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).