6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine

C18H16N8 — CID 24871821

IUPAC6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIInChI=1S/C18H16N8/c1-11(14-9-20-17-13(14)4-3-7-19-17)18-23-22-16-6-5-15(24-26(16)18)12-8-21-25(2)10-12/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyNDEVWCAZDRRLOZ-NSHDSACASA-N
MW344.38 g/mol
LogP2.55
Rot. Bonds3

About 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine

6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 24871821) has the molecular formula C18H16N8 and a molecular weight of 344.38 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID24871821
Molecular FormulaC18H16N8
Molecular Weight344.38 g/mol
Exact Mass344.15
IUPAC Name6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIInChI=1S/C18H16N8/c1-11(14-9-20-17-13(14)4-3-7-19-17)18-23-22-16-6-5-15(24-26(16)18)12-8-21-25(2)10-12/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyNDEVWCAZDRRLOZ-NSHDSACASA-N
XLogP2.55
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 24871821) is 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine is C[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3cnn(C)c3)nn12.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is NDEVWCAZDRRLOZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N8/c1-11(14-9-20-17-13(14)4-3-7-19-17)18-23-22-16-6-5-15(24-26(16)18)12-8-21-25(2)10-12/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 344.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 24871821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).