tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate

C25H19Cl2N7O3 — CID 56833850

IUPACtert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Cn2nnc3c(Oc4cc(Cl)cc(C#N)c4)c(Cl)ccc32)c2cccnc21
InChIInChI=1S/C25H19Cl2N7O3/c1-25(2,3)37-24(35)34-23-17(5-4-8-29-23)19(31-34)13-33-20-7-6-18(27)22(21(20)30-32-33)36-16-10-14(12-28)9-15(26)11-16/h4-11H,13H2,1-3H3
InChIKeyIELHDWSYJZZJRW-UHFFFAOYSA-N
MW536.38 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate

tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate (PubChem CID 56833850) has the molecular formula C25H19Cl2N7O3 and a molecular weight of 536.38 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
PubChem CID56833850
Molecular FormulaC25H19Cl2N7O3
Molecular Weight536.38 g/mol
Exact Mass535.09
IUPAC Nametert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Cn2nnc3c(Oc4cc(Cl)cc(C#N)c4)c(Cl)ccc32)c2cccnc21
InChIInChI=1S/C25H19Cl2N7O3/c1-25(2,3)37-24(35)34-23-17(5-4-8-29-23)19(31-34)13-33-20-7-6-18(27)22(21(20)30-32-33)36-16-10-14(12-28)9-15(26)11-16/h4-11H,13H2,1-3H3
InChIKeyIELHDWSYJZZJRW-UHFFFAOYSA-N
XLogP5.98
TPSA120.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.38
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate (CID 56833850) is tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1nc(Cn2nnc3c(Oc4cc(Cl)cc(C#N)c4)c(Cl)ccc32)c2cccnc21.
What is the InChIKey of tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is IELHDWSYJZZJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N7O3/c1-25(2,3)37-24(35)34-23-17(5-4-8-29-23)19(31-34)13-33-20-7-6-18(27)22(21(20)30-32-33)36-16-10-14(12-28)9-15(26)11-16/h4-11H,13H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate?
tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 536.38 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 56833850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).