methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate

C17H13N3O2 — CID 175157829

IUPACmethyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C)c(C#Cc2cnc3cc[nH]c3n2)c1
InChIInChI=1S/C17H13N3O2/c1-11-3-4-13(17(21)22-2)9-12(11)5-6-14-10-19-15-7-8-18-16(15)20-14/h3-4,7-10H,1-2H3,(H,18,20)
InChIKeyTWWGGSHOPCBUJF-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.45
Rot. Bonds1

About methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate

methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate (PubChem CID 175157829) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate
PubChem CID175157829
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Namemethyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C)c(C#Cc2cnc3cc[nH]c3n2)c1
InChIInChI=1S/C17H13N3O2/c1-11-3-4-13(17(21)22-2)9-12(11)5-6-14-10-19-15-7-8-18-16(15)20-14/h3-4,7-10H,1-2H3,(H,18,20)
InChIKeyTWWGGSHOPCBUJF-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate
CID 154693389
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
methyl 4-methyl-3-phenoxybenzoate
CID 15210812
methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate
CID 144647373
methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
methyl 3-bromoquinoline-7-carboxylate
CID 117100290
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate
CID 134540913
methyl 3,4-dichloroquinoline-6-carboxylate
CID 67773511
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate?
The IUPAC name of methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate (CID 175157829) is methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate is COC(=O)c1ccc(C)c(C#Cc2cnc3cc[nH]c3n2)c1.
What is the InChIKey of methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate?
The InChIKey is TWWGGSHOPCBUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-11-3-4-13(17(21)22-2)9-12(11)5-6-14-10-19-15-7-8-18-16(15)20-14/h3-4,7-10H,1-2H3,(H,18,20).
What are the key properties of methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate?
methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate has a molecular weight of 291.31 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate is sourced from PubChem (CID 175157829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).