methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate

C14H16N4O3 — CID 146105972

IUPACmethyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(C)nc2n[nH]c(C)c12
InChIInChI=1S/C14H16N4O3/c1-8-7-10(12-9(2)17-18-13(12)16-8)14(20)15-6-4-5-11(19)21-3/h4-5,7H,6H2,1-3H3,(H,15,20)(H,16,17,18)/b5-4+
InChIKeyMPIHBKIIXNLKAI-SNAWJCMRSA-N
MW288.31 g/mol
LogP1.03
Rot. Bonds4

About methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate

methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate (PubChem CID 146105972) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate
PubChem CID146105972
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(C)nc2n[nH]c(C)c12
InChIInChI=1S/C14H16N4O3/c1-8-7-10(12-9(2)17-18-13(12)16-8)14(20)15-6-4-5-11(19)21-3/h4-5,7H,6H2,1-3H3,(H,15,20)(H,16,17,18)/b5-4+
InChIKeyMPIHBKIIXNLKAI-SNAWJCMRSA-N
XLogP1.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate (CID 146105972) is methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1cc(C)nc2n[nH]c(C)c12.
What is the InChIKey of methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate?
The InChIKey is MPIHBKIIXNLKAI-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-7-10(12-9(2)17-18-13(12)16-8)14(20)15-6-4-5-11(19)21-3/h4-5,7H,6H2,1-3H3,(H,15,20)(H,16,17,18)/b5-4+.
What are the key properties of methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate has a molecular weight of 288.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 146105972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).