3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid

C21H24N4O3 — CID 120538135

IUPAC3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCCC(C)n1ncc2c(C(=O)Nc3cccc(CCC(=O)O)c3)cc(C)nc21
InChIInChI=1S/C21H24N4O3/c1-4-14(3)25-20-18(12-22-25)17(10-13(2)23-20)21(28)24-16-7-5-6-15(11-16)8-9-19(26)27/h5-7,10-12,14H,4,8-9H2,1-3H3,(H,24,28)(H,26,27)
InChIKeySWLFLIJEMOQGQP-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.98
Rot. Bonds7

About 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid

3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120538135) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID120538135
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCCC(C)n1ncc2c(C(=O)Nc3cccc(CCC(=O)O)c3)cc(C)nc21
InChIInChI=1S/C21H24N4O3/c1-4-14(3)25-20-18(12-22-25)17(10-13(2)23-20)21(28)24-16-7-5-6-15(11-16)8-9-19(26)27/h5-7,10-12,14H,4,8-9H2,1-3H3,(H,24,28)(H,26,27)
InChIKeySWLFLIJEMOQGQP-UHFFFAOYSA-N
XLogP3.98
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoic acid
CID 120522396
1-[(2R)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 28842366
N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119422061
2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527355
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-4-methylbenzoic acid
CID 120522318
1-[(2R)-butan-2-yl]-6-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95278092
1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119439169
2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 119347213
6-methyl-1-propan-2-yl-N-[3-(propylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 78875855
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 120522210
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516403
1-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 95273942

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 120538135) is 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid is CCC(C)n1ncc2c(C(=O)Nc3cccc(CCC(=O)O)c3)cc(C)nc21.
What is the InChIKey of 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is SWLFLIJEMOQGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-14(3)25-20-18(12-22-25)17(10-13(2)23-20)21(28)24-16-7-5-6-15(11-16)8-9-19(26)27/h5-7,10-12,14H,4,8-9H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid?
3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 380.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120538135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).