3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C25H28N8 — CID 70665625

IUPAC3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC=Cc1cc(-c2cnn(C3CN(CC)C3)c2)cnc1/C=C\CCc1nnc2ccc(C)nn12
InChIInChI=1S/C25H28N8/c1-4-19-12-20(21-14-27-32(15-21)22-16-31(5-2)17-22)13-26-23(19)8-6-7-9-24-28-29-25-11-10-18(3)30-33(24)25/h4,6,8,10-15,22H,1,5,7,9,16-17H2,2-3H3/b8-6-
InChIKeySYVRWKXBAOTHFN-VURMDHGXSA-N
MW440.56 g/mol
LogP3.86
Rot. Bonds8

About 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine

3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 70665625) has the molecular formula C25H28N8 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID70665625
Molecular FormulaC25H28N8
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC=Cc1cc(-c2cnn(C3CN(CC)C3)c2)cnc1/C=C\CCc1nnc2ccc(C)nn12
InChIInChI=1S/C25H28N8/c1-4-19-12-20(21-14-27-32(15-21)22-16-31(5-2)17-22)13-26-23(19)8-6-7-9-24-28-29-25-11-10-18(3)30-33(24)25/h4,6,8,10-15,22H,1,5,7,9,16-17H2,2-3H3/b8-6-
InChIKeySYVRWKXBAOTHFN-VURMDHGXSA-N
XLogP3.86
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 70665625) is 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine is C=Cc1cc(-c2cnn(C3CN(CC)C3)c2)cnc1/C=C\CCc1nnc2ccc(C)nn12.
What is the InChIKey of 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SYVRWKXBAOTHFN-VURMDHGXSA-N. The full InChI is InChI=1S/C25H28N8/c1-4-19-12-20(21-14-27-32(15-21)22-16-31(5-2)17-22)13-26-23(19)8-6-7-9-24-28-29-25-11-10-18(3)30-33(24)25/h4,6,8,10-15,22H,1,5,7,9,16-17H2,2-3H3/b8-6-.
What are the key properties of 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 440.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-[3-ethenyl-5-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-2-pyridinyl]but-3-enyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 70665625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).