2-prop-1-ynylpyrazine

C7H5N2- — CID 20764665

IUPAC2-prop-1-ynylpyrazine
SMILES[CH2-]C#Cc1cnccn1
InChIInChI=1S/C7H5N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,1H2/q-1
InChIKeyKXELOHQRYKTMDF-UHFFFAOYSA-N
MW117.13 g/mol
LogP0.66
Rot. Bonds

About 2-prop-1-ynylpyrazine

2-prop-1-ynylpyrazine (PubChem CID 20764665) has the molecular formula C7H5N2- and a molecular weight of 117.13 g/mol. Its IUPAC name is 2-prop-1-ynylpyrazine.

Molecular Properties

Compound Name2-prop-1-ynylpyrazine
PubChem CID20764665
Molecular FormulaC7H5N2-
Molecular Weight117.13 g/mol
Exact Mass117.05
IUPAC Name2-prop-1-ynylpyrazine
SMILES[CH2-]C#Cc1cnccn1
InChIInChI=1S/C7H5N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,1H2/q-1
InChIKeyKXELOHQRYKTMDF-UHFFFAOYSA-N
XLogP0.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-prop-1-ynylpyrazine 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 2-prop-1-ynylpyrazine?
The IUPAC name of 2-prop-1-ynylpyrazine (CID 20764665) is 2-prop-1-ynylpyrazine.
What is the SMILES notation for 2-prop-1-ynylpyrazine?
The canonical SMILES for 2-prop-1-ynylpyrazine is [CH2-]C#Cc1cnccn1.
What is the InChIKey of 2-prop-1-ynylpyrazine?
The InChIKey is KXELOHQRYKTMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,1H2/q-1.
What are the key properties of 2-prop-1-ynylpyrazine?
2-prop-1-ynylpyrazine has a molecular weight of 117.13 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynylpyrazine is sourced from PubChem (CID 20764665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).