4-ethynyl-1-(oxolan-3-yl)pyrazole

C9H10N2O — CID 122240699

IUPAC4-ethynyl-1-(oxolan-3-yl)pyrazole
SMILESC#Cc1cnn(C2CCOC2)c1
InChIInChI=1S/C9H10N2O/c1-2-8-5-10-11(6-8)9-3-4-12-7-9/h1,5-6,9H,3-4,7H2
InChIKeyFFPCJIBKBRBDNX-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.83
Rot. Bonds1

About 4-ethynyl-1-(oxolan-3-yl)pyrazole

4-ethynyl-1-(oxolan-3-yl)pyrazole (PubChem CID 122240699) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 4-ethynyl-1-(oxolan-3-yl)pyrazole.

Molecular Properties

Compound Name4-ethynyl-1-(oxolan-3-yl)pyrazole
PubChem CID122240699
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name4-ethynyl-1-(oxolan-3-yl)pyrazole
SMILESC#Cc1cnn(C2CCOC2)c1
InChIInChI=1S/C9H10N2O/c1-2-8-5-10-11(6-8)9-3-4-12-7-9/h1,5-6,9H,3-4,7H2
InChIKeyFFPCJIBKBRBDNX-UHFFFAOYSA-N
XLogP0.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.83
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 4-ethynyl-1-(oxolan-3-yl)pyrazole?
The IUPAC name of 4-ethynyl-1-(oxolan-3-yl)pyrazole (CID 122240699) is 4-ethynyl-1-(oxolan-3-yl)pyrazole.
What is the SMILES notation for 4-ethynyl-1-(oxolan-3-yl)pyrazole?
The canonical SMILES for 4-ethynyl-1-(oxolan-3-yl)pyrazole is C#Cc1cnn(C2CCOC2)c1.
What is the InChIKey of 4-ethynyl-1-(oxolan-3-yl)pyrazole?
The InChIKey is FFPCJIBKBRBDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-2-8-5-10-11(6-8)9-3-4-12-7-9/h1,5-6,9H,3-4,7H2.
What are the key properties of 4-ethynyl-1-(oxolan-3-yl)pyrazole?
4-ethynyl-1-(oxolan-3-yl)pyrazole has a molecular weight of 162.19 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(oxolan-3-yl)pyrazole is sourced from PubChem (CID 122240699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).