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

C17H16ClN5O — CID 170225592

IUPAC4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
SMILESCCCC(Oc1cc(Cl)ccc1C#N)c1ncc2cnn(C)c2n1
InChIInChI=1S/C17H16ClN5O/c1-3-4-14(24-15-7-13(18)6-5-11(15)8-19)16-20-9-12-10-21-23(2)17(12)22-16/h5-7,9-10,14H,3-4H2,1-2H3
InChIKeyQOAGRURTYNVWAU-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.81
Rot. Bonds5

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

4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile (PubChem CID 170225592) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
PubChem CID170225592
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
SMILESCCCC(Oc1cc(Cl)ccc1C#N)c1ncc2cnn(C)c2n1
InChIInChI=1S/C17H16ClN5O/c1-3-4-14(24-15-7-13(18)6-5-11(15)8-19)16-20-9-12-10-21-23(2)17(12)22-16/h5-7,9-10,14H,3-4H2,1-2H3
InChIKeyQOAGRURTYNVWAU-UHFFFAOYSA-N
XLogP3.81
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
CID 170225594
4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile
CID 170225602
2-[3-amino-1-(3-methylimidazo[4,5-b]pyridin-5-yl)propoxy]-4-chlorobenzonitrile
CID 170226697
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
4-chloro-2-ethoxybenzonitrile
CID 22721189
2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile
CID 170226666
4-chloro-2-pentoxybenzonitrile
CID 63094612
4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
CID 10131541
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile
CID 114322780
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
CID 22715185

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile (CID 170225592) is 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile is CCCC(Oc1cc(Cl)ccc1C#N)c1ncc2cnn(C)c2n1.
What is the InChIKey of 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile?
The InChIKey is QOAGRURTYNVWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-3-4-14(24-15-7-13(18)6-5-11(15)8-19)16-20-9-12-10-21-23(2)17(12)22-16/h5-7,9-10,14H,3-4H2,1-2H3.
What are the key properties of 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile?
4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile has a molecular weight of 341.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile is sourced from PubChem (CID 170225592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).