2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile

C16H14ClN5O — CID 170226666

IUPAC2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1OC(CCN)c1ccc2cn[nH]c2n1
InChIInChI=1S/C16H14ClN5O/c17-12-3-1-10(8-19)15(7-12)23-14(5-6-18)13-4-2-11-9-20-22-16(11)21-13/h1-4,7,9,14H,5-6,18H2,(H,20,21,22)
InChIKeyXRWOTPGHGVXBSX-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.95
Rot. Bonds5

About 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile

2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile (PubChem CID 170226666) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile
PubChem CID170226666
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1OC(CCN)c1ccc2cn[nH]c2n1
InChIInChI=1S/C16H14ClN5O/c17-12-3-1-10(8-19)15(7-12)23-14(5-6-18)13-4-2-11-9-20-22-16(11)21-13/h1-4,7,9,14H,5-6,18H2,(H,20,21,22)
InChIKeyXRWOTPGHGVXBSX-UHFFFAOYSA-N
XLogP2.95
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
CID 170225594
2-[3-amino-1-(3-methylimidazo[4,5-b]pyridin-5-yl)propoxy]-4-chlorobenzonitrile
CID 170226697
4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile
CID 170225602
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
CID 22715185
4-chloro-2-[1-(2-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
CID 170225590
4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
CID 10131541
4-chloro-2-[1-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)butoxy]benzonitrile
CID 170225592
2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile
CID 22489920
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile
CID 90780998
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-[1-(furan-3-yl)-4-hydroxybutoxy]benzonitrile
CID 22715091

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile?
The IUPAC name of 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile (CID 170226666) is 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile?
The canonical SMILES for 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1OC(CCN)c1ccc2cn[nH]c2n1.
What is the InChIKey of 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile?
The InChIKey is XRWOTPGHGVXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c17-12-3-1-10(8-19)15(7-12)23-14(5-6-18)13-4-2-11-9-20-22-16(11)21-13/h1-4,7,9,14H,5-6,18H2,(H,20,21,22).
What are the key properties of 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile?
2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile has a molecular weight of 327.78 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile is sourced from PubChem (CID 170226666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).