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

C18H17ClN4O — CID 170225602

IUPAC4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile
SMILESCCCC(Oc1cc(Cl)ccc1C#N)c1ccc2cn(C)nc2n1
InChIInChI=1S/C18H17ClN4O/c1-3-4-16(24-17-9-14(19)7-5-12(17)10-20)15-8-6-13-11-23(2)22-18(13)21-15/h5-9,11,16H,3-4H2,1-2H3
InChIKeyKMUCEUOCRIFZDL-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.41
Rot. Bonds5

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

4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile (PubChem CID 170225602) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile
PubChem CID170225602
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile
SMILESCCCC(Oc1cc(Cl)ccc1C#N)c1ccc2cn(C)nc2n1
InChIInChI=1S/C18H17ClN4O/c1-3-4-16(24-17-9-14(19)7-5-12(17)10-20)15-8-6-13-11-23(2)22-18(13)21-15/h5-9,11,16H,3-4H2,1-2H3
InChIKeyKMUCEUOCRIFZDL-UHFFFAOYSA-N
XLogP4.41
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.41
H-Bond Donors ≤ 50
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-(3-methylimidazo[4,5-b]pyridin-5-yl)propoxy]-4-chlorobenzonitrile
CID 170226697
4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
CID 170225594
2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile
CID 170226666
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
CID 10131541
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
CID 22715185
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 80708725
4-chloro-2-pentoxybenzonitrile
CID 63094612

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile (CID 170225602) is 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile is CCCC(Oc1cc(Cl)ccc1C#N)c1ccc2cn(C)nc2n1.
What is the InChIKey of 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile?
The InChIKey is KMUCEUOCRIFZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-3-4-16(24-17-9-14(19)7-5-12(17)10-20)15-8-6-13-11-23(2)22-18(13)21-15/h5-9,11,16H,3-4H2,1-2H3.
What are the key properties of 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile?
4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile has a molecular weight of 340.81 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile is sourced from PubChem (CID 170225602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).