2-(4-formylpyrazol-1-yl)ethyl acetate

C8H10N2O3 — CID 54593338

IUPAC2-(4-formylpyrazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1cc(C=O)cn1
InChIInChI=1S/C8H10N2O3/c1-7(12)13-3-2-10-5-8(6-11)4-9-10/h4-6H,2-3H2,1H3
InChIKeyGJNWFGFRZMKZAQ-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.26
Rot. Bonds4

About 2-(4-formylpyrazol-1-yl)ethyl acetate

2-(4-formylpyrazol-1-yl)ethyl acetate (PubChem CID 54593338) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-(4-formylpyrazol-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4-formylpyrazol-1-yl)ethyl acetate
PubChem CID54593338
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2-(4-formylpyrazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1cc(C=O)cn1
InChIInChI=1S/C8H10N2O3/c1-7(12)13-3-2-10-5-8(6-11)4-9-10/h4-6H,2-3H2,1H3
InChIKeyGJNWFGFRZMKZAQ-UHFFFAOYSA-N
XLogP0.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formylpyrazol-1-yl)ethyl acetate?
The IUPAC name of 2-(4-formylpyrazol-1-yl)ethyl acetate (CID 54593338) is 2-(4-formylpyrazol-1-yl)ethyl acetate.
What is the SMILES notation for 2-(4-formylpyrazol-1-yl)ethyl acetate?
The canonical SMILES for 2-(4-formylpyrazol-1-yl)ethyl acetate is CC(=O)OCCn1cc(C=O)cn1.
What is the InChIKey of 2-(4-formylpyrazol-1-yl)ethyl acetate?
The InChIKey is GJNWFGFRZMKZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-7(12)13-3-2-10-5-8(6-11)4-9-10/h4-6H,2-3H2,1H3.
What are the key properties of 2-(4-formylpyrazol-1-yl)ethyl acetate?
2-(4-formylpyrazol-1-yl)ethyl acetate has a molecular weight of 182.18 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylpyrazol-1-yl)ethyl acetate is sourced from PubChem (CID 54593338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).