1-(2-thiophen-3-ylethynyl)pyrazole

C9H6N2S — CID 141223327

IUPAC1-(2-thiophen-3-ylethynyl)pyrazole
SMILESC(#Cn1cccn1)c1ccsc1
InChIInChI=1S/C9H6N2S/c1-4-10-11(5-1)6-2-9-3-7-12-8-9/h1,3-5,7-8H
InChIKeyXKQYJWNTEZFLOX-UHFFFAOYSA-N
MW174.23 g/mol
LogP1.80
Rot. Bonds

About 1-(2-thiophen-3-ylethynyl)pyrazole

1-(2-thiophen-3-ylethynyl)pyrazole (PubChem CID 141223327) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 1-(2-thiophen-3-ylethynyl)pyrazole.

Molecular Properties

Compound Name1-(2-thiophen-3-ylethynyl)pyrazole
PubChem CID141223327
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name1-(2-thiophen-3-ylethynyl)pyrazole
SMILESC(#Cn1cccn1)c1ccsc1
InChIInChI=1S/C9H6N2S/c1-4-10-11(5-1)6-2-9-3-7-12-8-9/h1,3-5,7-8H
InChIKeyXKQYJWNTEZFLOX-UHFFFAOYSA-N
XLogP1.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-thiophen-3-ylethynyl)pyrazole?
The IUPAC name of 1-(2-thiophen-3-ylethynyl)pyrazole (CID 141223327) is 1-(2-thiophen-3-ylethynyl)pyrazole.
What is the SMILES notation for 1-(2-thiophen-3-ylethynyl)pyrazole?
The canonical SMILES for 1-(2-thiophen-3-ylethynyl)pyrazole is C(#Cn1cccn1)c1ccsc1.
What is the InChIKey of 1-(2-thiophen-3-ylethynyl)pyrazole?
The InChIKey is XKQYJWNTEZFLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-4-10-11(5-1)6-2-9-3-7-12-8-9/h1,3-5,7-8H.
What are the key properties of 1-(2-thiophen-3-ylethynyl)pyrazole?
1-(2-thiophen-3-ylethynyl)pyrazole has a molecular weight of 174.23 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-3-ylethynyl)pyrazole is sourced from PubChem (CID 141223327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).