potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal

C17H20KN3O2 — CID 173137158

IUPACpotassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
SMILESCOc1ccc2c(c1)N(c1c(/C=C/C=O)c(C)nn1C)CC2.[H-].[K+]
InChIInChI=1S/C17H19N3O2.K.H/c1-12-15(5-4-10-21)17(19(2)18-12)20-9-8-13-6-7-14(22-3)11-16(13)20;;/h4-7,10-11H,8-9H2,1-3H3;;/q;+1;-1/b5-4+;;
InChIKeyFQRZQGUPSKFLAH-SFKRKKMESA-N
MW337.46 g/mol
LogP-0.24
Rot. Bonds4

About potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal

potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal (PubChem CID 173137158) has the molecular formula C17H20KN3O2 and a molecular weight of 337.46 g/mol. Its IUPAC name is potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal.

Molecular Properties

Compound Namepotassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
PubChem CID173137158
Molecular FormulaC17H20KN3O2
Molecular Weight337.46 g/mol
Exact Mass337.12
IUPAC Namepotassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
SMILESCOc1ccc2c(c1)N(c1c(/C=C/C=O)c(C)nn1C)CC2.[H-].[K+]
InChIInChI=1S/C17H19N3O2.K.H/c1-12-15(5-4-10-21)17(19(2)18-12)20-9-8-13-6-7-14(22-3)11-16(13)20;;/h4-7,10-11H,8-9H2,1-3H3;;/q;+1;-1/b5-4+;;
InChIKeyFQRZQGUPSKFLAH-SFKRKKMESA-N
XLogP-0.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The IUPAC name of potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal (CID 173137158) is potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal.
What is the SMILES notation for potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The canonical SMILES for potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal is COc1ccc2c(c1)N(c1c(/C=C/C=O)c(C)nn1C)CC2.[H-].[K+].
What is the InChIKey of potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The InChIKey is FQRZQGUPSKFLAH-SFKRKKMESA-N. The full InChI is InChI=1S/C17H19N3O2.K.H/c1-12-15(5-4-10-21)17(19(2)18-12)20-9-8-13-6-7-14(22-3)11-16(13)20;;/h4-7,10-11H,8-9H2,1-3H3;;/q;+1;-1/b5-4+;;.
What are the key properties of potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal has a molecular weight of 337.46 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal is sourced from PubChem (CID 173137158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).