acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid

C15H19N7O4 — CID 154909314

IUPACacetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(=O)O.Cc1nn(C)c2ncc(C(=O)O)c(NCCn3cncn3)c12
InChIInChI=1S/C13H15N7O2.C2H4O2/c1-8-10-11(15-3-4-20-7-14-6-17-20)9(13(21)22)5-16-12(10)19(2)18-8;1-2(3)4/h5-7H,3-4H2,1-2H3,(H,15,16)(H,21,22);1H3,(H,3,4)
InChIKeyMRKRWKUFIAPVKC-UHFFFAOYSA-N
MW361.36 g/mol
LogP0.77
Rot. Bonds5

About acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid

acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 154909314) has the molecular formula C15H19N7O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID154909314
Molecular FormulaC15H19N7O4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Nameacetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(=O)O.Cc1nn(C)c2ncc(C(=O)O)c(NCCn3cncn3)c12
InChIInChI=1S/C13H15N7O2.C2H4O2/c1-8-10-11(15-3-4-20-7-14-6-17-20)9(13(21)22)5-16-12(10)19(2)18-8;1-2(3)4/h5-7H,3-4H2,1-2H3,(H,15,16)(H,21,22);1H3,(H,3,4)
InChIKeyMRKRWKUFIAPVKC-UHFFFAOYSA-N
XLogP0.77
TPSA148.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-dimethyl-4-(3-methylbutylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937505
4-(5-hydroxypentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107317940
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-[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-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937653
4-[(4-hydroxy-2-methylbutyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937659
4-(2-aminoethylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 86691177
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
1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937591

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 154909314) is acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid is CC(=O)O.Cc1nn(C)c2ncc(C(=O)O)c(NCCn3cncn3)c12.
What is the InChIKey of acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is MRKRWKUFIAPVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O2.C2H4O2/c1-8-10-11(15-3-4-20-7-14-6-17-20)9(13(21)22)5-16-12(10)19(2)18-8;1-2(3)4/h5-7H,3-4H2,1-2H3,(H,15,16)(H,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 154909314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).