1-cyclobutyl-4-ethynylpyrazole

C9H10N2 — CID 122240803

IUPAC1-cyclobutyl-4-ethynylpyrazole
SMILESC#Cc1cnn(C2CCC2)c1
InChIInChI=1S/C9H10N2/c1-2-8-6-10-11(7-8)9-4-3-5-9/h1,6-7,9H,3-5H2
InChIKeyBAUGBXXKHKOJGQ-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.59
Rot. Bonds1

About 1-cyclobutyl-4-ethynylpyrazole

1-cyclobutyl-4-ethynylpyrazole (PubChem CID 122240803) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 1-cyclobutyl-4-ethynylpyrazole.

Molecular Properties

Compound Name1-cyclobutyl-4-ethynylpyrazole
PubChem CID122240803
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name1-cyclobutyl-4-ethynylpyrazole
SMILESC#Cc1cnn(C2CCC2)c1
InChIInChI=1S/C9H10N2/c1-2-8-6-10-11(7-8)9-4-3-5-9/h1,6-7,9H,3-5H2
InChIKeyBAUGBXXKHKOJGQ-UHFFFAOYSA-N
XLogP1.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.59
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-cyclobutyl-4-ethynylpyrazole?
The IUPAC name of 1-cyclobutyl-4-ethynylpyrazole (CID 122240803) is 1-cyclobutyl-4-ethynylpyrazole.
What is the SMILES notation for 1-cyclobutyl-4-ethynylpyrazole?
The canonical SMILES for 1-cyclobutyl-4-ethynylpyrazole is C#Cc1cnn(C2CCC2)c1.
What is the InChIKey of 1-cyclobutyl-4-ethynylpyrazole?
The InChIKey is BAUGBXXKHKOJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-8-6-10-11(7-8)9-4-3-5-9/h1,6-7,9H,3-5H2.
What are the key properties of 1-cyclobutyl-4-ethynylpyrazole?
1-cyclobutyl-4-ethynylpyrazole has a molecular weight of 146.19 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-ethynylpyrazole is sourced from PubChem (CID 122240803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).