1-(diethoxymethyl)pyrazole

C8H14N2O2 — CID 91618471

IUPAC1-(diethoxymethyl)pyrazole
SMILESCCOC(OCC)n1cccn1
InChIInChI=1S/C8H14N2O2/c1-3-11-8(12-4-2)10-7-5-6-9-10/h5-8H,3-4H2,1-2H3
InChIKeyJWXRNYAIEGARQG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.41
Rot. Bonds5

About 1-(diethoxymethyl)pyrazole

1-(diethoxymethyl)pyrazole (PubChem CID 91618471) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(diethoxymethyl)pyrazole.

Molecular Properties

Compound Name1-(diethoxymethyl)pyrazole
PubChem CID91618471
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-(diethoxymethyl)pyrazole
SMILESCCOC(OCC)n1cccn1
InChIInChI=1S/C8H14N2O2/c1-3-11-8(12-4-2)10-7-5-6-9-10/h5-8H,3-4H2,1-2H3
InChIKeyJWXRNYAIEGARQG-UHFFFAOYSA-N
XLogP1.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxymethyl)pyrazole?
The IUPAC name of 1-(diethoxymethyl)pyrazole (CID 91618471) is 1-(diethoxymethyl)pyrazole.
What is the SMILES notation for 1-(diethoxymethyl)pyrazole?
The canonical SMILES for 1-(diethoxymethyl)pyrazole is CCOC(OCC)n1cccn1.
What is the InChIKey of 1-(diethoxymethyl)pyrazole?
The InChIKey is JWXRNYAIEGARQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-11-8(12-4-2)10-7-5-6-9-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(diethoxymethyl)pyrazole?
1-(diethoxymethyl)pyrazole has a molecular weight of 170.21 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)pyrazole is sourced from PubChem (CID 91618471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).