4-ethynyl-1-propan-2-ylpyrazole

C8H10N2 — CID 66509525

IUPAC4-ethynyl-1-propan-2-ylpyrazole
SMILESC#Cc1cnn(C(C)C)c1
InChIInChI=1S/C8H10N2/c1-4-8-5-9-10(6-8)7(2)3/h1,5-7H,2-3H3
InChIKeyCCQVOMOPERINAW-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.45
Rot. Bonds1

About 4-ethynyl-1-propan-2-ylpyrazole

4-ethynyl-1-propan-2-ylpyrazole (PubChem CID 66509525) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 4-ethynyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-ethynyl-1-propan-2-ylpyrazole
PubChem CID66509525
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name4-ethynyl-1-propan-2-ylpyrazole
SMILESC#Cc1cnn(C(C)C)c1
InChIInChI=1S/C8H10N2/c1-4-8-5-9-10(6-8)7(2)3/h1,5-7H,2-3H3
InChIKeyCCQVOMOPERINAW-UHFFFAOYSA-N
XLogP1.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-ethynyl-1-propan-2-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-propan-2-ylpyrazole?
The IUPAC name of 4-ethynyl-1-propan-2-ylpyrazole (CID 66509525) is 4-ethynyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-ethynyl-1-propan-2-ylpyrazole?
The canonical SMILES for 4-ethynyl-1-propan-2-ylpyrazole is C#Cc1cnn(C(C)C)c1.
What is the InChIKey of 4-ethynyl-1-propan-2-ylpyrazole?
The InChIKey is CCQVOMOPERINAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-4-8-5-9-10(6-8)7(2)3/h1,5-7H,2-3H3.
What are the key properties of 4-ethynyl-1-propan-2-ylpyrazole?
4-ethynyl-1-propan-2-ylpyrazole has a molecular weight of 134.18 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 66509525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).