3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

C18H26N4O4 — CID 120520318

IUPAC3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cnc2c(c1)c(C)nn2C
InChIInChI=1S/C18H26N4O4/c1-5-26-8-6-7-22(11-12(2)18(24)25)17(23)14-9-15-13(3)20-21(4)16(15)19-10-14/h9-10,12H,5-8,11H2,1-4H3,(H,24,25)
InChIKeyIKCLTYZPKDELAS-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.87
Rot. Bonds9

About 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (PubChem CID 120520318) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
PubChem CID120520318
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cnc2c(c1)c(C)nn2C
InChIInChI=1S/C18H26N4O4/c1-5-26-8-6-7-22(11-12(2)18(24)25)17(23)14-9-15-13(3)20-21(4)16(15)19-10-14/h9-10,12H,5-8,11H2,1-4H3,(H,24,25)
InChIKeyIKCLTYZPKDELAS-UHFFFAOYSA-N
XLogP1.87
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethoxypropyl-(1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208314
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
methyl 2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-ethylamino]acetate
CID 61409505
3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 120520330
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
CID 119208614
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
[2-(diethylamino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46519914
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl-(5-ethyl-1,3-oxazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208459
N-(2-hydroxyethyl)-1,3-dimethyl-N-prop-2-enylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 115775742

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (CID 120520318) is 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cnc2c(c1)c(C)nn2C.
What is the InChIKey of 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is IKCLTYZPKDELAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-5-26-8-6-7-22(11-12(2)18(24)25)17(23)14-9-15-13(3)20-21(4)16(15)19-10-14/h9-10,12H,5-8,11H2,1-4H3,(H,24,25).
What are the key properties of 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 362.43 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 120520318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).