5-cyclobutyl-4-ethynyl-1-methylpyrazole

C10H12N2 — CID 155819433

IUPAC5-cyclobutyl-4-ethynyl-1-methylpyrazole
SMILESC#Cc1cnn(C)c1C1CCC1
InChIInChI=1S/C10H12N2/c1-3-8-7-11-12(2)10(8)9-5-4-6-9/h1,7,9H,4-6H2,2H3
InChIKeyTXGQFKOEKYIULI-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.67
Rot. Bonds1

About 5-cyclobutyl-4-ethynyl-1-methylpyrazole

5-cyclobutyl-4-ethynyl-1-methylpyrazole (PubChem CID 155819433) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 5-cyclobutyl-4-ethynyl-1-methylpyrazole.

Molecular Properties

Compound Name5-cyclobutyl-4-ethynyl-1-methylpyrazole
PubChem CID155819433
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name5-cyclobutyl-4-ethynyl-1-methylpyrazole
SMILESC#Cc1cnn(C)c1C1CCC1
InChIInChI=1S/C10H12N2/c1-3-8-7-11-12(2)10(8)9-5-4-6-9/h1,7,9H,4-6H2,2H3
InChIKeyTXGQFKOEKYIULI-UHFFFAOYSA-N
XLogP1.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.67
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-cyclobutyl-4-ethynyl-1-methylpyrazole?
The IUPAC name of 5-cyclobutyl-4-ethynyl-1-methylpyrazole (CID 155819433) is 5-cyclobutyl-4-ethynyl-1-methylpyrazole.
What is the SMILES notation for 5-cyclobutyl-4-ethynyl-1-methylpyrazole?
The canonical SMILES for 5-cyclobutyl-4-ethynyl-1-methylpyrazole is C#Cc1cnn(C)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-4-ethynyl-1-methylpyrazole?
The InChIKey is TXGQFKOEKYIULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-3-8-7-11-12(2)10(8)9-5-4-6-9/h1,7,9H,4-6H2,2H3.
What are the key properties of 5-cyclobutyl-4-ethynyl-1-methylpyrazole?
5-cyclobutyl-4-ethynyl-1-methylpyrazole has a molecular weight of 160.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-ethynyl-1-methylpyrazole is sourced from PubChem (CID 155819433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).