3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

C15H20N4O3S2 — CID 166422464

IUPAC3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCCn1ncc2cc(C(=O)NCCSSCCC(=O)O)c(C)nc21
InChIInChI=1S/C15H20N4O3S2/c1-3-19-14-11(9-17-19)8-12(10(2)18-14)15(22)16-5-7-24-23-6-4-13(20)21/h8-9H,3-7H2,1-2H3,(H,16,22)(H,20,21)
InChIKeyAVACWCRFZYFHAU-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.35
Rot. Bonds9

About 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422464) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166422464
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCCn1ncc2cc(C(=O)NCCSSCCC(=O)O)c(C)nc21
InChIInChI=1S/C15H20N4O3S2/c1-3-19-14-11(9-17-19)8-12(10(2)18-14)15(22)16-5-7-24-23-6-4-13(20)21/h8-9H,3-7H2,1-2H3,(H,16,22)(H,20,21)
InChIKeyAVACWCRFZYFHAU-UHFFFAOYSA-N
XLogP2.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 14590536
1,6-diethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 90775639
2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526606
1-ethyl-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 124887187
1-ethyl-N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 124887184
3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166425048
6-methyl-N-[3-(methylamino)propyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119429541
6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 60568705
4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyl]benzoic acid
CID 120512999
3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
N-[3-(N-ethylanilino)propyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 35805438
3-[2-[[5-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine-6-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424909

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 166422464) is 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is CCn1ncc2cc(C(=O)NCCSSCCC(=O)O)c(C)nc21.
What is the InChIKey of 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is AVACWCRFZYFHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-3-19-14-11(9-17-19)8-12(10(2)18-14)15(22)16-5-7-24-23-6-4-13(20)21/h8-9H,3-7H2,1-2H3,(H,16,22)(H,20,21).
What are the key properties of 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 368.48 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).