5-ethynyl-1H-pyrazole

C5H4N2 — CID 54014389

IUPAC5-ethynyl-1H-pyrazole
SMILESC#Cc1ccn[nH]1
InChIInChI=1S/C5H4N2/c1-2-5-3-4-6-7-5/h1,3-4H,(H,6,7)
InChIKeyKUOWLAMMSCRRFS-UHFFFAOYSA-N
MW92.10 g/mol
LogP0.39
Rot. Bonds

About 5-ethynyl-1H-pyrazole

5-ethynyl-1H-pyrazole (PubChem CID 54014389) has the molecular formula C5H4N2 and a molecular weight of 92.10 g/mol. Its IUPAC name is 5-ethynyl-1H-pyrazole.

Molecular Properties

Compound Name5-ethynyl-1H-pyrazole
PubChem CID54014389
Molecular FormulaC5H4N2
Molecular Weight92.10 g/mol
Exact Mass92.04
IUPAC Name5-ethynyl-1H-pyrazole
SMILESC#Cc1ccn[nH]1
InChIInChI=1S/C5H4N2/c1-2-5-3-4-6-7-5/h1,3-4H,(H,6,7)
InChIKeyKUOWLAMMSCRRFS-UHFFFAOYSA-N
XLogP0.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.10
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-ethynyl-1H-pyrazole?
The IUPAC name of 5-ethynyl-1H-pyrazole (CID 54014389) is 5-ethynyl-1H-pyrazole.
What is the SMILES notation for 5-ethynyl-1H-pyrazole?
The canonical SMILES for 5-ethynyl-1H-pyrazole is C#Cc1ccn[nH]1.
What is the InChIKey of 5-ethynyl-1H-pyrazole?
The InChIKey is KUOWLAMMSCRRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2/c1-2-5-3-4-6-7-5/h1,3-4H,(H,6,7).
What are the key properties of 5-ethynyl-1H-pyrazole?
5-ethynyl-1H-pyrazole has a molecular weight of 92.10 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1H-pyrazole is sourced from PubChem (CID 54014389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).