4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C13H18N4O4 — CID 115937618

IUPAC4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(NCCOCCO)c12
InChIInChI=1S/C13H18N4O4/c1-8-10-11(14-3-5-21-6-4-18)9(13(19)20)7-15-12(10)17(2)16-8/h7,18H,3-6H2,1-2H3,(H,14,15)(H,19,20)
InChIKeyCFTNFDLIZPWEOS-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.40
Rot. Bonds7

About 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 115937618) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID115937618
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(NCCOCCO)c12
InChIInChI=1S/C13H18N4O4/c1-8-10-11(14-3-5-21-6-4-18)9(13(19)20)7-15-12(10)17(2)16-8/h7,18H,3-6H2,1-2H3,(H,14,15)(H,19,20)
InChIKeyCFTNFDLIZPWEOS-UHFFFAOYSA-N
XLogP0.40
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106222360
4-[(4-hydroxy-2-methylbutyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937659
4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937653
4-[[2-(dimethylamino)-2-oxoethyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937542
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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114987279
4-(2-aminoethylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 86691177
1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937591
1,3-dimethyl-4-(2-propoxyethoxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937464

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 115937618) is 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(NCCOCCO)c12.
What is the InChIKey of 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is CFTNFDLIZPWEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-10-11(14-3-5-21-6-4-18)9(13(19)20)7-15-12(10)17(2)16-8/h7,18H,3-6H2,1-2H3,(H,14,15)(H,19,20).
What are the key properties of 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 115937618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).