(2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C19H21N3O2 — CID 16621373

IUPAC(2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)Oc2c(C)ccc(C)c2C)c2c(C)nn(C)c2n1
InChIInChI=1S/C19H21N3O2/c1-10-7-8-11(2)17(13(10)4)24-19(23)15-9-12(3)20-18-16(15)14(5)21-22(18)6/h7-9H,1-6H3
InChIKeyBZYHQFNWFWKKOO-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.73
Rot. Bonds2

About (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

(2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 16621373) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID16621373
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)Oc2c(C)ccc(C)c2C)c2c(C)nn(C)c2n1
InChIInChI=1S/C19H21N3O2/c1-10-7-8-11(2)17(13(10)4)24-19(23)15-9-12(3)20-18-16(15)14(5)21-22(18)6/h7-9H,1-6H3
InChIKeyBZYHQFNWFWKKOO-UHFFFAOYSA-N
XLogP3.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 16621373) is (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)Oc2c(C)ccc(C)c2C)c2c(C)nn(C)c2n1.
What is the InChIKey of (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is BZYHQFNWFWKKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-10-7-8-11(2)17(13(10)4)24-19(23)15-9-12(3)20-18-16(15)14(5)21-22(18)6/h7-9H,1-6H3.
What are the key properties of (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
(2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 16621373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).