1-ethyl-4-ethynylpyrazole

C7H8N2 — CID 22042601

IUPAC1-ethyl-4-ethynylpyrazole
SMILESC#Cc1cnn(CC)c1
InChIInChI=1S/C7H8N2/c1-3-7-5-8-9(4-2)6-7/h1,5-6H,4H2,2H3
InChIKeyGRNLVMIFGKUZFL-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.88
Rot. Bonds1

About 1-ethyl-4-ethynylpyrazole

1-ethyl-4-ethynylpyrazole (PubChem CID 22042601) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-ethyl-4-ethynylpyrazole.

Molecular Properties

Compound Name1-ethyl-4-ethynylpyrazole
PubChem CID22042601
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name1-ethyl-4-ethynylpyrazole
SMILESC#Cc1cnn(CC)c1
InChIInChI=1S/C7H8N2/c1-3-7-5-8-9(4-2)6-7/h1,5-6H,4H2,2H3
InChIKeyGRNLVMIFGKUZFL-UHFFFAOYSA-N
XLogP0.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.88
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-ethyl-4-ethynylpyrazole?
The IUPAC name of 1-ethyl-4-ethynylpyrazole (CID 22042601) is 1-ethyl-4-ethynylpyrazole.
What is the SMILES notation for 1-ethyl-4-ethynylpyrazole?
The canonical SMILES for 1-ethyl-4-ethynylpyrazole is C#Cc1cnn(CC)c1.
What is the InChIKey of 1-ethyl-4-ethynylpyrazole?
The InChIKey is GRNLVMIFGKUZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-3-7-5-8-9(4-2)6-7/h1,5-6H,4H2,2H3.
What are the key properties of 1-ethyl-4-ethynylpyrazole?
1-ethyl-4-ethynylpyrazole has a molecular weight of 120.15 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-ethynylpyrazole is sourced from PubChem (CID 22042601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).