3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid

C18H20N4O3S — CID 120516645

IUPAC3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C
InChIInChI=1S/C18H20N4O3S/c1-4-22(8-7-15(23)24)18(25)12-10-13(14-6-5-9-26-14)19-17-16(12)11(2)20-21(17)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,23,24)
InChIKeyQTFCRGQWPBHIBH-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.94
Rot. Bonds6

About 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid

3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid (PubChem CID 120516645) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid
PubChem CID120516645
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C
InChIInChI=1S/C18H20N4O3S/c1-4-22(8-7-15(23)24)18(25)12-10-13(14-6-5-9-26-14)19-17-16(12)11(2)20-21(17)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,23,24)
InChIKeyQTFCRGQWPBHIBH-UHFFFAOYSA-N
XLogP2.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid with MolForge

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Related Compounds

N-ethyl-1,3-dimethyl-N-(oxolan-2-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 47790099
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
N,1,3-trimethyl-N-(2-phenoxyethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55522947
1,3-dimethyl-N-phenyl-N-prop-2-enyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55551064
1,3-dimethyl-N-[3-(methylamino)propyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119432081
N-(3-hydroxybutyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 111428920
1,3-dimethyl-N-[(3-methylphenyl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55558498
1,3-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46540837
N-(1-hydroxy-2-methylpropan-2-yl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 110001025
N-(1-ethylpyrazol-4-yl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 44823072
2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 119348272
phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509925

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid (CID 120516645) is 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C.
What is the InChIKey of 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid?
The InChIKey is QTFCRGQWPBHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-4-22(8-7-15(23)24)18(25)12-10-13(14-6-5-9-26-14)19-17-16(12)11(2)20-21(17)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,23,24).
What are the key properties of 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid?
3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid has a molecular weight of 372.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 120516645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).