1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine

C19H22ClN3 — CID 59633696

IUPAC1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine
SMILESCCc1cnc2c(c(-c3ccc(C)cc3)nn2C(C)(C)C)c1Cl
InChIInChI=1S/C19H22ClN3/c1-6-13-11-21-18-15(16(13)20)17(22-23(18)19(3,4)5)14-9-7-12(2)8-10-14/h7-11H,6H2,1-5H3
InChIKeyLLDHVVUPSXMYPF-UHFFFAOYSA-N
MW327.86 g/mol
LogP5.38
Rot. Bonds2

About 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine

1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine (PubChem CID 59633696) has the molecular formula C19H22ClN3 and a molecular weight of 327.86 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine
PubChem CID59633696
Molecular FormulaC19H22ClN3
Molecular Weight327.86 g/mol
Exact Mass327.15
IUPAC Name1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine
SMILESCCc1cnc2c(c(-c3ccc(C)cc3)nn2C(C)(C)C)c1Cl
InChIInChI=1S/C19H22ClN3/c1-6-13-11-21-18-15(16(13)20)17(22-23(18)19(3,4)5)14-9-7-12(2)8-10-14/h7-11H,6H2,1-5H3
InChIKeyLLDHVVUPSXMYPF-UHFFFAOYSA-N
XLogP5.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.86
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine?
The IUPAC name of 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine (CID 59633696) is 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine?
The canonical SMILES for 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine is CCc1cnc2c(c(-c3ccc(C)cc3)nn2C(C)(C)C)c1Cl.
What is the InChIKey of 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine?
The InChIKey is LLDHVVUPSXMYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3/c1-6-13-11-21-18-15(16(13)20)17(22-23(18)19(3,4)5)14-9-7-12(2)8-10-14/h7-11H,6H2,1-5H3.
What are the key properties of 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine?
1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine has a molecular weight of 327.86 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-5-ethyl-3-(4-methylphenyl)pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 59633696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).