ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate

C16H20N6O2 — CID 6625089

IUPACethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nn(-c2ccc3nnc(C)n3n2)c1C
InChIInChI=1S/C16H20N6O2/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14-18-17-12(4)22(14)20-15/h7-8H,5-6,9H2,1-4H3
InChIKeyQSGZHOTWTAXXRS-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.73
Rot. Bonds5

About ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate

ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate (PubChem CID 6625089) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate
PubChem CID6625089
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Nameethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nn(-c2ccc3nnc(C)n3n2)c1C
InChIInChI=1S/C16H20N6O2/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14-18-17-12(4)22(14)20-15/h7-8H,5-6,9H2,1-4H3
InChIKeyQSGZHOTWTAXXRS-UHFFFAOYSA-N
XLogP1.73
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate (CID 6625089) is ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate is CCOC(=O)CCc1c(C)nn(-c2ccc3nnc(C)n3n2)c1C.
What is the InChIKey of ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate?
The InChIKey is QSGZHOTWTAXXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14-18-17-12(4)22(14)20-15/h7-8H,5-6,9H2,1-4H3.
What are the key properties of ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate?
ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate has a molecular weight of 328.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 6625089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).