1-(1,3-dioxan-4-ylmethyl)pyrazole

C8H12N2O2 — CID 130668729

IUPAC1-(1,3-dioxan-4-ylmethyl)pyrazole
SMILESc1cnn(CC2CCOCO2)c1
InChIInChI=1S/C8H12N2O2/c1-3-9-10(4-1)6-8-2-5-11-7-12-8/h1,3-4,8H,2,5-7H2
InChIKeyGOYANGLOQCDTME-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.65
Rot. Bonds2

About 1-(1,3-dioxan-4-ylmethyl)pyrazole

1-(1,3-dioxan-4-ylmethyl)pyrazole (PubChem CID 130668729) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(1,3-dioxan-4-ylmethyl)pyrazole.

Molecular Properties

Compound Name1-(1,3-dioxan-4-ylmethyl)pyrazole
PubChem CID130668729
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(1,3-dioxan-4-ylmethyl)pyrazole
SMILESc1cnn(CC2CCOCO2)c1
InChIInChI=1S/C8H12N2O2/c1-3-9-10(4-1)6-8-2-5-11-7-12-8/h1,3-4,8H,2,5-7H2
InChIKeyGOYANGLOQCDTME-UHFFFAOYSA-N
XLogP0.65
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-4-ylmethyl)pyrazole?
The IUPAC name of 1-(1,3-dioxan-4-ylmethyl)pyrazole (CID 130668729) is 1-(1,3-dioxan-4-ylmethyl)pyrazole.
What is the SMILES notation for 1-(1,3-dioxan-4-ylmethyl)pyrazole?
The canonical SMILES for 1-(1,3-dioxan-4-ylmethyl)pyrazole is c1cnn(CC2CCOCO2)c1.
What is the InChIKey of 1-(1,3-dioxan-4-ylmethyl)pyrazole?
The InChIKey is GOYANGLOQCDTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-9-10(4-1)6-8-2-5-11-7-12-8/h1,3-4,8H,2,5-7H2.
What are the key properties of 1-(1,3-dioxan-4-ylmethyl)pyrazole?
1-(1,3-dioxan-4-ylmethyl)pyrazole has a molecular weight of 168.20 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-4-ylmethyl)pyrazole is sourced from PubChem (CID 130668729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).