4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile

C18H17ClN4O — CID 126650791

IUPAC4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile
SMILESCC(C)(C)c1cc(Cl)c(C#N)cc1OCc1[nH]nc2ncccc12
InChIInChI=1S/C18H17ClN4O/c1-18(2,3)13-8-14(19)11(9-20)7-16(13)24-10-15-12-5-4-6-21-17(12)23-22-15/h4-8H,10H2,1-3H3,(H,21,22,23)
InChIKeyIGVXALUESOTNEK-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.36
Rot. Bonds3

About 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile

4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile (PubChem CID 126650791) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile
PubChem CID126650791
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile
SMILESCC(C)(C)c1cc(Cl)c(C#N)cc1OCc1[nH]nc2ncccc12
InChIInChI=1S/C18H17ClN4O/c1-18(2,3)13-8-14(19)11(9-20)7-16(13)24-10-15-12-5-4-6-21-17(12)23-22-15/h4-8H,10H2,1-3H3,(H,21,22,23)
InChIKeyIGVXALUESOTNEK-UHFFFAOYSA-N
XLogP4.36
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile?
The IUPAC name of 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile (CID 126650791) is 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile.
What is the SMILES notation for 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile?
The canonical SMILES for 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile is CC(C)(C)c1cc(Cl)c(C#N)cc1OCc1[nH]nc2ncccc12.
What is the InChIKey of 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile?
The InChIKey is IGVXALUESOTNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-18(2,3)13-8-14(19)11(9-20)7-16(13)24-10-15-12-5-4-6-21-17(12)23-22-15/h4-8H,10H2,1-3H3,(H,21,22,23).
What are the key properties of 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile?
4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile has a molecular weight of 340.81 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile is sourced from PubChem (CID 126650791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).