5-ethynyl-1,4-dimethylpyrazole

C7H8N2 — CID 115011092

IUPAC5-ethynyl-1,4-dimethylpyrazole
SMILESC#Cc1c(C)cnn1C
InChIInChI=1S/C7H8N2/c1-4-7-6(2)5-8-9(7)3/h1,5H,2-3H3
InChIKeyKEFBVKDWUCNYAI-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.71
Rot. Bonds

About 5-ethynyl-1,4-dimethylpyrazole

5-ethynyl-1,4-dimethylpyrazole (PubChem CID 115011092) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 5-ethynyl-1,4-dimethylpyrazole.

Molecular Properties

Compound Name5-ethynyl-1,4-dimethylpyrazole
PubChem CID115011092
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name5-ethynyl-1,4-dimethylpyrazole
SMILESC#Cc1c(C)cnn1C
InChIInChI=1S/C7H8N2/c1-4-7-6(2)5-8-9(7)3/h1,5H,2-3H3
InChIKeyKEFBVKDWUCNYAI-UHFFFAOYSA-N
XLogP0.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.71
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 5-ethynyl-1,4-dimethylpyrazole?
The IUPAC name of 5-ethynyl-1,4-dimethylpyrazole (CID 115011092) is 5-ethynyl-1,4-dimethylpyrazole.
What is the SMILES notation for 5-ethynyl-1,4-dimethylpyrazole?
The canonical SMILES for 5-ethynyl-1,4-dimethylpyrazole is C#Cc1c(C)cnn1C.
What is the InChIKey of 5-ethynyl-1,4-dimethylpyrazole?
The InChIKey is KEFBVKDWUCNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-4-7-6(2)5-8-9(7)3/h1,5H,2-3H3.
What are the key properties of 5-ethynyl-1,4-dimethylpyrazole?
5-ethynyl-1,4-dimethylpyrazole has a molecular weight of 120.15 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,4-dimethylpyrazole is sourced from PubChem (CID 115011092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).