5-ethynyl-1-(oxan-4-yl)pyrazole

C10H12N2O — CID 155821915

IUPAC5-ethynyl-1-(oxan-4-yl)pyrazole
SMILESC#Cc1ccnn1C1CCOCC1
InChIInChI=1S/C10H12N2O/c1-2-9-3-6-11-12(9)10-4-7-13-8-5-10/h1,3,6,10H,4-5,7-8H2
InChIKeyBBKLQXVCXDNLRX-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.22
Rot. Bonds1

About 5-ethynyl-1-(oxan-4-yl)pyrazole

5-ethynyl-1-(oxan-4-yl)pyrazole (PubChem CID 155821915) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-ethynyl-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name5-ethynyl-1-(oxan-4-yl)pyrazole
PubChem CID155821915
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name5-ethynyl-1-(oxan-4-yl)pyrazole
SMILESC#Cc1ccnn1C1CCOCC1
InChIInChI=1S/C10H12N2O/c1-2-9-3-6-11-12(9)10-4-7-13-8-5-10/h1,3,6,10H,4-5,7-8H2
InChIKeyBBKLQXVCXDNLRX-UHFFFAOYSA-N
XLogP1.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.22
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 5-ethynyl-1-(oxan-4-yl)pyrazole?
The IUPAC name of 5-ethynyl-1-(oxan-4-yl)pyrazole (CID 155821915) is 5-ethynyl-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 5-ethynyl-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 5-ethynyl-1-(oxan-4-yl)pyrazole is C#Cc1ccnn1C1CCOCC1.
What is the InChIKey of 5-ethynyl-1-(oxan-4-yl)pyrazole?
The InChIKey is BBKLQXVCXDNLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-2-9-3-6-11-12(9)10-4-7-13-8-5-10/h1,3,6,10H,4-5,7-8H2.
What are the key properties of 5-ethynyl-1-(oxan-4-yl)pyrazole?
5-ethynyl-1-(oxan-4-yl)pyrazole has a molecular weight of 176.22 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 155821915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).