3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

C19H15N7O — CID 155538897

IUPAC3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(O)c1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N7O/c1-12(27)18-17(16-6-3-8-22-26(16)25-18)15-7-9-21-19(24-15)23-14-5-2-4-13(10-14)11-20/h2-10,12,27H,1H3,(H,21,23,24)
InChIKeyVJFVGWFOYKCWFO-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.85
Rot. Bonds4

About 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 155538897) has the molecular formula C19H15N7O and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID155538897
Molecular FormulaC19H15N7O
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(O)c1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N7O/c1-12(27)18-17(16-6-3-8-22-26(16)25-18)15-7-9-21-19(24-15)23-14-5-2-4-13(10-14)11-20/h2-10,12,27H,1H3,(H,21,23,24)
InChIKeyVJFVGWFOYKCWFO-UHFFFAOYSA-N
XLogP2.85
TPSA112.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

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3-[(4-Pyrazolo[1,5-b]pyridazin-3-yl-2-pyrimidinyl)amino]benzonitrile
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CID 155518253
3-[[4-[2-(Methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (CID 155538897) is 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is CC(O)c1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VJFVGWFOYKCWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O/c1-12(27)18-17(16-6-3-8-22-26(16)25-18)15-7-9-21-19(24-15)23-14-5-2-4-13(10-14)11-20/h2-10,12,27H,1H3,(H,21,23,24).
What are the key properties of 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 357.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1-hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155538897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).