methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate

C14H16N4O3 — CID 146099734

IUPACmethyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cn1ncc2cc(C)cnc21
InChIInChI=1S/C14H16N4O3/c1-10-6-11-8-17-18(14(11)16-7-10)9-12(19)15-5-3-4-13(20)21-2/h3-4,6-8H,5,9H2,1-2H3,(H,15,19)/b4-3+
InChIKeyZHZOOVKAMNUWBS-ONEGZZNKSA-N
MW288.31 g/mol
LogP0.59
Rot. Bonds5

About methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate

methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate (PubChem CID 146099734) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate
PubChem CID146099734
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cn1ncc2cc(C)cnc21
InChIInChI=1S/C14H16N4O3/c1-10-6-11-8-17-18(14(11)16-7-10)9-12(19)15-5-3-4-13(20)21-2/h3-4,6-8H,5,9H2,1-2H3,(H,15,19)/b4-3+
InChIKeyZHZOOVKAMNUWBS-ONEGZZNKSA-N
XLogP0.59
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate (CID 146099734) is methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)Cn1ncc2cc(C)cnc21.
What is the InChIKey of methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate?
The InChIKey is ZHZOOVKAMNUWBS-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-6-11-8-17-18(14(11)16-7-10)9-12(19)15-5-3-4-13(20)21-2/h3-4,6-8H,5,9H2,1-2H3,(H,15,19)/b4-3+.
What are the key properties of methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate?
methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate has a molecular weight of 288.31 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 146099734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).