(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C20H17N5O2 — CID 55554167

IUPAC(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCc2cn3ccccc3c2C#N)c2c(C)nn(C)c2n1
InChIInChI=1S/C20H17N5O2/c1-12-8-15(18-13(2)23-24(3)19(18)22-12)20(26)27-11-14-10-25-7-5-4-6-17(25)16(14)9-21/h4-8,10H,11H2,1-3H3
InChIKeyWDKDISGVWCXMRR-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.07
Rot. Bonds3

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

(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 55554167) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID55554167
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCc2cn3ccccc3c2C#N)c2c(C)nn(C)c2n1
InChIInChI=1S/C20H17N5O2/c1-12-8-15(18-13(2)23-24(3)19(18)22-12)20(26)27-11-14-10-25-7-5-4-6-17(25)16(14)9-21/h4-8,10H,11H2,1-3H3
InChIKeyWDKDISGVWCXMRR-UHFFFAOYSA-N
XLogP3.07
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 16616910
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(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
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CID 55730421
(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
CID 55640628
(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16624698
(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16616552
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55482263
(1-cyanoindolizin-2-yl)methyl (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
CID 75402462

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 55554167) is (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)OCc2cn3ccccc3c2C#N)c2c(C)nn(C)c2n1.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is WDKDISGVWCXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-12-8-15(18-13(2)23-24(3)19(18)22-12)20(26)27-11-14-10-25-7-5-4-6-17(25)16(14)9-21/h4-8,10H,11H2,1-3H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55554167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).