4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile

C16H14ClN5O — CID 170225594

IUPAC4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
SMILESCCCC(Oc1cc(Cl)ccc1C#N)c1ncc2cn[nH]c2n1
InChIInChI=1S/C16H14ClN5O/c1-2-3-13(16-19-8-11-9-20-22-15(11)21-16)23-14-6-12(17)5-4-10(14)7-18/h4-6,8-9,13H,2-3H2,1H3,(H,19,20,21,22)
InChIKeyAGMFMONRLIYIJI-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.80
Rot. Bonds5

About 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile

4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile (PubChem CID 170225594) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
PubChem CID170225594
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
SMILESCCCC(Oc1cc(Cl)ccc1C#N)c1ncc2cn[nH]c2n1
InChIInChI=1S/C16H14ClN5O/c1-2-3-13(16-19-8-11-9-20-22-15(11)21-16)23-14-6-12(17)5-4-10(14)7-18/h4-6,8-9,13H,2-3H2,1H3,(H,19,20,21,22)
InChIKeyAGMFMONRLIYIJI-UHFFFAOYSA-N
XLogP3.80
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[1-(2-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
CID 170225590
4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
CID 170225592
2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile
CID 170226666
4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile
CID 170225602
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
CID 10131541
4-chloro-2-pentoxybenzonitrile
CID 63094612
2-[3-amino-1-(3-methylimidazo[4,5-b]pyridin-5-yl)propoxy]-4-chlorobenzonitrile
CID 170226697
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
CID 22715185
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile (CID 170225594) is 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile is CCCC(Oc1cc(Cl)ccc1C#N)c1ncc2cn[nH]c2n1.
What is the InChIKey of 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile?
The InChIKey is AGMFMONRLIYIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-2-3-13(16-19-8-11-9-20-22-15(11)21-16)23-14-6-12(17)5-4-10(14)7-18/h4-6,8-9,13H,2-3H2,1H3,(H,19,20,21,22).
What are the key properties of 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile?
4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile has a molecular weight of 327.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile is sourced from PubChem (CID 170225594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).