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

C16H22N4O3 — CID 120533359

IUPAC2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cnc2c(c1)c(C)nn2C)C(=O)O
InChIInChI=1S/C16H22N4O3/c1-5-16(6-2,15(22)23)9-18-14(21)11-7-12-10(3)19-20(4)13(12)17-8-11/h7-8H,5-6,9H2,1-4H3,(H,18,21)(H,22,23)
InChIKeyWRULGPRKMDTTMA-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.90
Rot. Bonds6

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

2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 120533359) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID120533359
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cnc2c(c1)c(C)nn2C)C(=O)O
InChIInChI=1S/C16H22N4O3/c1-5-16(6-2,15(22)23)9-18-14(21)11-7-12-10(3)19-20(4)13(12)17-8-11/h7-8H,5-6,9H2,1-4H3,(H,18,21)(H,22,23)
InChIKeyWRULGPRKMDTTMA-UHFFFAOYSA-N
XLogP1.90
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 120533359) is 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1cnc2c(c1)c(C)nn2C)C(=O)O.
What is the InChIKey of 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is WRULGPRKMDTTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-5-16(6-2,15(22)23)9-18-14(21)11-7-12-10(3)19-20(4)13(12)17-8-11/h7-8H,5-6,9H2,1-4H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 318.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 120533359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).