3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal

C20H23N3O2 — CID 142851910

IUPAC3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(CCC=O)c3c2C)cc1
InChIInChI=1S/C20H23N3O2/c1-5-25-17-10-8-16(9-11-17)23-14(3)19-13(2)21-22-18(7-6-12-24)20(19)15(23)4/h8-12H,5-7H2,1-4H3
InChIKeySIRISFDHQZHSCX-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.88
Rot. Bonds6

About 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal

3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal (PubChem CID 142851910) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal.

Molecular Properties

Compound Name3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal
PubChem CID142851910
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(CCC=O)c3c2C)cc1
InChIInChI=1S/C20H23N3O2/c1-5-25-17-10-8-16(9-11-17)23-14(3)19-13(2)21-22-18(7-6-12-24)20(19)15(23)4/h8-12H,5-7H2,1-4H3
InChIKeySIRISFDHQZHSCX-UHFFFAOYSA-N
XLogP3.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal?
The IUPAC name of 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal (CID 142851910) is 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal.
What is the SMILES notation for 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal?
The canonical SMILES for 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal is CCOc1ccc(-n2c(C)c3c(C)nnc(CCC=O)c3c2C)cc1.
What is the InChIKey of 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal?
The InChIKey is SIRISFDHQZHSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-5-25-17-10-8-16(9-11-17)23-14(3)19-13(2)21-22-18(7-6-12-24)20(19)15(23)4/h8-12H,5-7H2,1-4H3.
What are the key properties of 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal?
3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal has a molecular weight of 337.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]propanal is sourced from PubChem (CID 142851910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).