3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C15H16F3N7 — CID 133450825

IUPAC3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)nn12
InChIInChI=1S/C15H16F3N7/c1-10-19-20-13-4-5-14(22-25(10)13)23-7-2-3-11(9-23)24-8-6-12(21-24)15(16,17)18/h4-6,8,11H,2-3,7,9H2,1H3
InChIKeyIHKGXLXQQHEPPA-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.49
Rot. Bonds2

About 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133450825) has the molecular formula C15H16F3N7 and a molecular weight of 351.34 g/mol. Its IUPAC name is 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133450825
Molecular FormulaC15H16F3N7
Molecular Weight351.34 g/mol
Exact Mass351.14
IUPAC Name3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)nn12
InChIInChI=1S/C15H16F3N7/c1-10-19-20-13-4-5-14(22-25(10)13)23-7-2-3-11(9-23)24-8-6-12(21-24)15(16,17)18/h4-6,8,11H,2-3,7,9H2,1H3
InChIKeyIHKGXLXQQHEPPA-UHFFFAOYSA-N
XLogP2.49
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 133450825) is 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2ccc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)nn12.
What is the InChIKey of 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IHKGXLXQQHEPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7/c1-10-19-20-13-4-5-14(22-25(10)13)23-7-2-3-11(9-23)24-8-6-12(21-24)15(16,17)18/h4-6,8,11H,2-3,7,9H2,1H3.
What are the key properties of 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 351.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133450825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).