3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile

C20H13Cl2N8O+ — CID 143701336

IUPAC3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3[nH+]c(N)ccc23)c1
InChIInChI=1S/C20H12Cl2N8O/c21-11-5-10(8-23)6-12(7-11)31-19-14(22)2-3-16-18(19)27-29-30(16)9-15-13-1-4-17(24)25-20(13)28-26-15/h1-7H,9H2,(H3,24,25,26,28)/p+1
InChIKeyYQELPLJAHMWKIX-UHFFFAOYSA-O
MW452.29 g/mol
LogP3.72
Rot. Bonds4

About 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile

3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile (PubChem CID 143701336) has the molecular formula C20H13Cl2N8O+ and a molecular weight of 452.29 g/mol. Its IUPAC name is 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile
PubChem CID143701336
Molecular FormulaC20H13Cl2N8O+
Molecular Weight452.29 g/mol
Exact Mass451.06
IUPAC Name3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3[nH+]c(N)ccc23)c1
InChIInChI=1S/C20H12Cl2N8O/c21-11-5-10(8-23)6-12(7-11)31-19-14(22)2-3-16-18(19)27-29-30(16)9-15-13-1-4-17(24)25-20(13)28-26-15/h1-7H,9H2,(H3,24,25,26,28)/p+1
InChIKeyYQELPLJAHMWKIX-UHFFFAOYSA-O
XLogP3.72
TPSA132.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
CID 56833747
tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 56833850
2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol
CID 59429886
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 59429874
3-chloro-5-[6-chloro-3-[[5-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69174673
2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile
CID 25109828
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
3-(2-amino-6-chlorophenoxy)-5-methoxybenzonitrile
CID 103566366

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile?
The IUPAC name of 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile (CID 143701336) is 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile.
What is the SMILES notation for 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile?
The canonical SMILES for 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3[nH+]c(N)ccc23)c1.
What is the InChIKey of 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile?
The InChIKey is YQELPLJAHMWKIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12Cl2N8O/c21-11-5-10(8-23)6-12(7-11)31-19-14(22)2-3-16-18(19)27-29-30(16)9-15-13-1-4-17(24)25-20(13)28-26-15/h1-7H,9H2,(H3,24,25,26,28)/p+1.
What are the key properties of 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile?
3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile has a molecular weight of 452.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile is sourced from PubChem (CID 143701336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).