4-ethynyl-1-(oxan-3-ylmethyl)pyrazole

C11H14N2O — CID 122240733

IUPAC4-ethynyl-1-(oxan-3-ylmethyl)pyrazole
SMILESC#Cc1cnn(CC2CCCOC2)c1
InChIInChI=1S/C11H14N2O/c1-2-10-6-12-13(7-10)8-11-4-3-5-14-9-11/h1,6-7,11H,3-5,8-9H2
InChIKeyBSMROFLZDSFWND-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.29
Rot. Bonds2

About 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole

4-ethynyl-1-(oxan-3-ylmethyl)pyrazole (PubChem CID 122240733) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-ethynyl-1-(oxan-3-ylmethyl)pyrazole
PubChem CID122240733
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-ethynyl-1-(oxan-3-ylmethyl)pyrazole
SMILESC#Cc1cnn(CC2CCCOC2)c1
InChIInChI=1S/C11H14N2O/c1-2-10-6-12-13(7-10)8-11-4-3-5-14-9-11/h1,6-7,11H,3-5,8-9H2
InChIKeyBSMROFLZDSFWND-UHFFFAOYSA-N
XLogP1.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.29
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-(oxan-3-ylmethyl)pyrazole?
The IUPAC name of 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole (CID 122240733) is 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole.
What is the SMILES notation for 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole?
The canonical SMILES for 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole is C#Cc1cnn(CC2CCCOC2)c1.
What is the InChIKey of 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole?
The InChIKey is BSMROFLZDSFWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-10-6-12-13(7-10)8-11-4-3-5-14-9-11/h1,6-7,11H,3-5,8-9H2.
What are the key properties of 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole?
4-ethynyl-1-(oxan-3-ylmethyl)pyrazole has a molecular weight of 190.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(oxan-3-ylmethyl)pyrazole is sourced from PubChem (CID 122240733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).