3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline

C15H12N4 — CID 75523841

IUPAC3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline
SMILESC#Cc1cccc(NCc2cnc3cnccn23)c1
InChIInChI=1S/C15H12N4/c1-2-12-4-3-5-13(8-12)17-9-14-10-18-15-11-16-6-7-19(14)15/h1,3-8,10-11,17H,9H2
InChIKeyAOVQBSNQONUVLB-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.32
Rot. Bonds3

About 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline

3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline (PubChem CID 75523841) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline
PubChem CID75523841
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline
SMILESC#Cc1cccc(NCc2cnc3cnccn23)c1
InChIInChI=1S/C15H12N4/c1-2-12-4-3-5-13(8-12)17-9-14-10-18-15-11-16-6-7-19(14)15/h1,3-8,10-11,17H,9H2
InChIKeyAOVQBSNQONUVLB-UHFFFAOYSA-N
XLogP2.32
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline?
The IUPAC name of 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline (CID 75523841) is 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline?
The canonical SMILES for 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline is C#Cc1cccc(NCc2cnc3cnccn23)c1.
What is the InChIKey of 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline?
The InChIKey is AOVQBSNQONUVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-2-12-4-3-5-13(8-12)17-9-14-10-18-15-11-16-6-7-19(14)15/h1,3-8,10-11,17H,9H2.
What are the key properties of 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline?
3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline has a molecular weight of 248.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)aniline is sourced from PubChem (CID 75523841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).