1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid

C14H16N4O2 — CID 106222360

IUPAC1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESC#CCCCNc1c(C(=O)O)cnc2c1c(C)nn2C
InChIInChI=1S/C14H16N4O2/c1-4-5-6-7-15-12-10(14(19)20)8-16-13-11(12)9(2)17-18(13)3/h1,8H,5-7H2,2-3H3,(H,15,16)(H,19,20)
InChIKeyWXNNDGWGGWCBSG-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.80
Rot. Bonds5

About 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid

1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 106222360) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID106222360
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESC#CCCCNc1c(C(=O)O)cnc2c1c(C)nn2C
InChIInChI=1S/C14H16N4O2/c1-4-5-6-7-15-12-10(14(19)20)8-16-13-11(12)9(2)17-18(13)3/h1,8H,5-7H2,2-3H3,(H,15,16)(H,19,20)
InChIKeyWXNNDGWGGWCBSG-UHFFFAOYSA-N
XLogP1.80
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hydroxypentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107317940
1,3-dimethyl-4-(3-methylbutylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937505
4-(2,2-dimethylpropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937569
4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937618
4-[[2-(dimethylamino)-2-oxoethyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937542
4-[(4-hydroxy-2-methylbutyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937659
acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 154909314
4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937653
4-(2-aminoethylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 86691177
1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 112580943
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114987279
1,3-dimethyl-4-(morpholin-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937689

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 106222360) is 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid is C#CCCCNc1c(C(=O)O)cnc2c1c(C)nn2C.
What is the InChIKey of 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is WXNNDGWGGWCBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-4-5-6-7-15-12-10(14(19)20)8-16-13-11(12)9(2)17-18(13)3/h1,8H,5-7H2,2-3H3,(H,15,16)(H,19,20).
What are the key properties of 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 272.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 106222360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).