3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline

C21H18FN7 — CID 59320405

IUPAC3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
SMILESCCn1cc(-c2cnc3ccc(C(F)c4nnc5ccc(C)nn45)cc3c2)cn1
InChIInChI=1S/C21H18FN7/c1-3-28-12-17(11-24-28)16-9-15-8-14(5-6-18(15)23-10-16)20(22)21-26-25-19-7-4-13(2)27-29(19)21/h4-12,20H,3H2,1-2H3
InChIKeyVCHYLAJPOMUTSE-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.92
Rot. Bonds4

About 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline

3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline (PubChem CID 59320405) has the molecular formula C21H18FN7 and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
PubChem CID59320405
Molecular FormulaC21H18FN7
Molecular Weight387.42 g/mol
Exact Mass387.16
IUPAC Name3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
SMILESCCn1cc(-c2cnc3ccc(C(F)c4nnc5ccc(C)nn45)cc3c2)cn1
InChIInChI=1S/C21H18FN7/c1-3-28-12-17(11-24-28)16-9-15-8-14(5-6-18(15)23-10-16)20(22)21-26-25-19-7-4-13(2)27-29(19)21/h4-12,20H,3H2,1-2H3
InChIKeyVCHYLAJPOMUTSE-UHFFFAOYSA-N
XLogP3.92
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline?
The IUPAC name of 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline (CID 59320405) is 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline.
What is the SMILES notation for 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline?
The canonical SMILES for 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline is CCn1cc(-c2cnc3ccc(C(F)c4nnc5ccc(C)nn45)cc3c2)cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline?
The InChIKey is VCHYLAJPOMUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7/c1-3-28-12-17(11-24-28)16-9-15-8-14(5-6-18(15)23-10-16)20(22)21-26-25-19-7-4-13(2)27-29(19)21/h4-12,20H,3H2,1-2H3.
What are the key properties of 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline?
3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline has a molecular weight of 387.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline is sourced from PubChem (CID 59320405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).