N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C20H19N5O2 — CID 55836923

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cc(C)nc3c2c(C)nn3C)c1
InChIInChI=1S/C20H19N5O2/c1-5-14-7-6-8-15(10-14)23-17(26)11-21-20(27)16-9-12(2)22-19-18(16)13(3)24-25(19)4/h1,6-10H,11H2,2-4H3,(H,21,27)(H,23,26)
InChIKeyWLABIYISYQHBJT-UHFFFAOYSA-N
MW361.41 g/mol
LogP1.93
Rot. Bonds4

About N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 55836923) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID55836923
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cc(C)nc3c2c(C)nn3C)c1
InChIInChI=1S/C20H19N5O2/c1-5-14-7-6-8-15(10-14)23-17(26)11-21-20(27)16-9-12(2)22-19-18(16)13(3)24-25(19)4/h1,6-10H,11H2,2-4H3,(H,21,27)(H,23,26)
InChIKeyWLABIYISYQHBJT-UHFFFAOYSA-N
XLogP1.93
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-N-(3-ethynylphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 43046709
N-(3-iodophenyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621285
N-[3-(diethylcarbamoyl)phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38045945
N-(2-hydroxyethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110883675
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-[(3-chlorophenyl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 46514405
N-(3-hydroxypropyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110886199
1,3,6-trimethyl-N-[(1-phenylcyclopropyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16622625
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
1,3,6-trimethyl-N-(3-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16620957
1,3,6-trimethyl-N-[(2R)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 32753002
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 55836923) is N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2cc(C)nc3c2c(C)nn3C)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is WLABIYISYQHBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-5-14-7-6-8-15(10-14)23-17(26)11-21-20(27)16-9-12(2)22-19-18(16)13(3)24-25(19)4/h1,6-10H,11H2,2-4H3,(H,21,27)(H,23,26).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55836923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).