1-prop-2-ynylpyrazole

C6H6N2 — CID 11768523

IUPAC1-prop-2-ynylpyrazole
SMILESC#CCn1cccn1
InChIInChI=1S/C6H6N2/c1-2-5-8-6-3-4-7-8/h1,3-4,6H,5H2
InChIKeyIQMAASXLMDIWRF-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.52
Rot. Bonds1

About 1-prop-2-ynylpyrazole

1-prop-2-ynylpyrazole (PubChem CID 11768523) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 1-prop-2-ynylpyrazole.

Molecular Properties

Compound Name1-prop-2-ynylpyrazole
PubChem CID11768523
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name1-prop-2-ynylpyrazole
SMILESC#CCn1cccn1
InChIInChI=1S/C6H6N2/c1-2-5-8-6-3-4-7-8/h1,3-4,6H,5H2
InChIKeyIQMAASXLMDIWRF-UHFFFAOYSA-N
XLogP0.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-prop-2-ynylpyrazole?
The IUPAC name of 1-prop-2-ynylpyrazole (CID 11768523) is 1-prop-2-ynylpyrazole.
What is the SMILES notation for 1-prop-2-ynylpyrazole?
The canonical SMILES for 1-prop-2-ynylpyrazole is C#CCn1cccn1.
What is the InChIKey of 1-prop-2-ynylpyrazole?
The InChIKey is IQMAASXLMDIWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-2-5-8-6-3-4-7-8/h1,3-4,6H,5H2.
What are the key properties of 1-prop-2-ynylpyrazole?
1-prop-2-ynylpyrazole has a molecular weight of 106.13 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylpyrazole is sourced from PubChem (CID 11768523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).