5-ethynyl-4-methyl-1H-pyrazole

C6H6N2 — CID 89053312

IUPAC5-ethynyl-4-methyl-1H-pyrazole
SMILESC#Cc1[nH]ncc1C
InChIInChI=1S/C6H6N2/c1-3-6-5(2)4-7-8-6/h1,4H,2H3,(H,7,8)
InChIKeyGCQAVSDYNMKHBL-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.70
Rot. Bonds

About 5-ethynyl-4-methyl-1H-pyrazole

5-ethynyl-4-methyl-1H-pyrazole (PubChem CID 89053312) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 5-ethynyl-4-methyl-1H-pyrazole.

Molecular Properties

Compound Name5-ethynyl-4-methyl-1H-pyrazole
PubChem CID89053312
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name5-ethynyl-4-methyl-1H-pyrazole
SMILESC#Cc1[nH]ncc1C
InChIInChI=1S/C6H6N2/c1-3-6-5(2)4-7-8-6/h1,4H,2H3,(H,7,8)
InChIKeyGCQAVSDYNMKHBL-UHFFFAOYSA-N
XLogP0.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 50.70
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-4-methyl-1H-pyrazole?
The IUPAC name of 5-ethynyl-4-methyl-1H-pyrazole (CID 89053312) is 5-ethynyl-4-methyl-1H-pyrazole.
What is the SMILES notation for 5-ethynyl-4-methyl-1H-pyrazole?
The canonical SMILES for 5-ethynyl-4-methyl-1H-pyrazole is C#Cc1[nH]ncc1C.
What is the InChIKey of 5-ethynyl-4-methyl-1H-pyrazole?
The InChIKey is GCQAVSDYNMKHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-3-6-5(2)4-7-8-6/h1,4H,2H3,(H,7,8).
What are the key properties of 5-ethynyl-4-methyl-1H-pyrazole?
5-ethynyl-4-methyl-1H-pyrazole has a molecular weight of 106.13 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-methyl-1H-pyrazole is sourced from PubChem (CID 89053312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).