4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C13H18N4O3 — CID 115937653

IUPAC4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(NCC(C)CO)c12
InChIInChI=1S/C13H18N4O3/c1-7(6-18)4-14-11-9(13(19)20)5-15-12-10(11)8(2)16-17(12)3/h5,7,18H,4,6H2,1-3H3,(H,14,15)(H,19,20)
InChIKeyMHSMPUICEOOCEZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.02
Rot. Bonds5

About 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 115937653) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID115937653
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(NCC(C)CO)c12
InChIInChI=1S/C13H18N4O3/c1-7(6-18)4-14-11-9(13(19)20)5-15-12-10(11)8(2)16-17(12)3/h5,7,18H,4,6H2,1-3H3,(H,14,15)(H,19,20)
InChIKeyMHSMPUICEOOCEZ-UHFFFAOYSA-N
XLogP1.02
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-hydroxy-2-methylbutyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937659
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-(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-(5-hydroxypentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107317940
4-[[2-(dimethylamino)-2-oxoethyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937542
4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937618
1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106222360
1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937591
acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 154909314
1,3-dimethyl-4-(morpholin-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937689
4-(2-aminoethylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 86691177

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 115937653) is 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(NCC(C)CO)c12.
What is the InChIKey of 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is MHSMPUICEOOCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-7(6-18)4-14-11-9(13(19)20)5-15-12-10(11)8(2)16-17(12)3/h5,7,18H,4,6H2,1-3H3,(H,14,15)(H,19,20).
What are the key properties of 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 115937653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).