5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane

C23H34ClN3O3 — CID 153358275

IUPAC5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane
SMILESCCCOCCC(C)C.CCCOc1cccc2c1CN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C15H16ClN3O2.C8H18O/c1-2-6-21-13-5-3-4-10-8-19(9-11(10)13)12-7-17-18-15(20)14(12)16;1-4-6-9-7-5-8(2)3/h3-5,7H,2,6,8-9H2,1H3,(H,18,20);8H,4-7H2,1-3H3
InChIKeyYRALWCUAUWMHSG-UHFFFAOYSA-N
MW436.00 g/mol
LogP5.19
Rot. Bonds9

About 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane

5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane (PubChem CID 153358275) has the molecular formula C23H34ClN3O3 and a molecular weight of 436.00 g/mol. Its IUPAC name is 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane.

Molecular Properties

Compound Name5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane
PubChem CID153358275
Molecular FormulaC23H34ClN3O3
Molecular Weight436.00 g/mol
Exact Mass435.23
IUPAC Name5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane
SMILESCCCOCCC(C)C.CCCOc1cccc2c1CN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C15H16ClN3O2.C8H18O/c1-2-6-21-13-5-3-4-10-8-19(9-11(10)13)12-7-17-18-15(20)14(12)16;1-4-6-9-7-5-8(2)3/h3-5,7H,2,6,8-9H2,1H3,(H,18,20);8H,4-7H2,1-3H3
InChIKeyYRALWCUAUWMHSG-UHFFFAOYSA-N
XLogP5.19
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane with MolForge

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Related Compounds

N-methyl-N-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
CID 161006559
5-methyl-4-[4-(pyridin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 159417777
5-methyl-4-(4-pyrimidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 153018537
4-[4-(1-pyridin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218785
5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 153446883
5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 146448092
5-methyl-4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 148776849
5-chloro-4-pentoxy-1H-pyridazin-6-one
CID 58896774
6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 149164608
6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219715
5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472244
5-chloro-4-(1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1H-pyridazin-6-one
CID 163651326

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane?
The IUPAC name of 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane (CID 153358275) is 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane.
What is the SMILES notation for 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane?
The canonical SMILES for 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane is CCCOCCC(C)C.CCCOc1cccc2c1CN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane?
The InChIKey is YRALWCUAUWMHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2.C8H18O/c1-2-6-21-13-5-3-4-10-8-19(9-11(10)13)12-7-17-18-15(20)14(12)16;1-4-6-9-7-5-8(2)3/h3-5,7H,2,6,8-9H2,1H3,(H,18,20);8H,4-7H2,1-3H3.
What are the key properties of 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane?
5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane has a molecular weight of 436.00 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane is sourced from PubChem (CID 153358275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).