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

C16H11N3O2 — CID 175167659

IUPAC4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1C#Cc1cnc2cc[nH]c2n1
InChIInChI=1S/C16H11N3O2/c1-10-2-3-12(16(20)21)8-11(10)4-5-13-9-18-14-6-7-17-15(14)19-13/h2-3,6-9H,1H3,(H,17,19)(H,20,21)
InChIKeyMTTUFQNLJAPKTN-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.36
Rot. Bonds1

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

4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid (PubChem CID 175167659) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid
PubChem CID175167659
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1C#Cc1cnc2cc[nH]c2n1
InChIInChI=1S/C16H11N3O2/c1-10-2-3-12(16(20)21)8-11(10)4-5-13-9-18-14-6-7-17-15(14)19-13/h2-3,6-9H,1H3,(H,17,19)(H,20,21)
InChIKeyMTTUFQNLJAPKTN-UHFFFAOYSA-N
XLogP2.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
Gsk-650394
CID 25022668
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
AP-24600
CID 58945624
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
2-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 19008869
3-[4-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
CID 21362586
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid (CID 175167659) is 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid is Cc1ccc(C(=O)O)cc1C#Cc1cnc2cc[nH]c2n1.
What is the InChIKey of 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid?
The InChIKey is MTTUFQNLJAPKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-10-2-3-12(16(20)21)8-11(10)4-5-13-9-18-14-6-7-17-15(14)19-13/h2-3,6-9H,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid?
4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid is sourced from PubChem (CID 175167659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).