potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride

C16H15ClKN3O — CID 173137136

IUPACpotassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1/C=C/C=O.[H-].[K+]
InChIInChI=1S/C16H14ClN3O.K.H/c1-11-14(4-3-9-21)16(19(2)18-11)20-8-7-12-10-13(17)5-6-15(12)20;;/h3-10H,1-2H3;;/q;+1;-1/b4-3+;;
InChIKeyUGKMWQJWRTUWCG-CZEFNJPISA-N
MW339.87 g/mol
LogP0.65
Rot. Bonds3

About potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride

potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride (PubChem CID 173137136) has the molecular formula C16H15ClKN3O and a molecular weight of 339.87 g/mol. Its IUPAC name is potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride.

Molecular Properties

Compound Namepotassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride
PubChem CID173137136
Molecular FormulaC16H15ClKN3O
Molecular Weight339.87 g/mol
Exact Mass339.05
IUPAC Namepotassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1/C=C/C=O.[H-].[K+]
InChIInChI=1S/C16H14ClN3O.K.H/c1-11-14(4-3-9-21)16(19(2)18-11)20-8-7-12-10-13(17)5-6-15(12)20;;/h3-10H,1-2H3;;/q;+1;-1/b4-3+;;
InChIKeyUGKMWQJWRTUWCG-CZEFNJPISA-N
XLogP0.65
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride?
The IUPAC name of potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride (CID 173137136) is potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride.
What is the SMILES notation for potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride?
The canonical SMILES for potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1/C=C/C=O.[H-].[K+].
What is the InChIKey of potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride?
The InChIKey is UGKMWQJWRTUWCG-CZEFNJPISA-N. The full InChI is InChI=1S/C16H14ClN3O.K.H/c1-11-14(4-3-9-21)16(19(2)18-11)20-8-7-12-10-13(17)5-6-15(12)20;;/h3-10H,1-2H3;;/q;+1;-1/b4-3+;;.
What are the key properties of potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride?
potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride has a molecular weight of 339.87 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride is sourced from PubChem (CID 173137136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).