2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate

C6H8N2O3 — CID 174485974

IUPAC2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate
SMILESO=COCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C6H8N2O3/c9-4-11-2-1-5-3-6(10)8-7-5/h3-4H,1-2H2,(H2,7,8,10)
InChIKeyRMGMAWJYGIKBOU-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.58
Rot. Bonds4

About 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate

2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate (PubChem CID 174485974) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate.

Molecular Properties

Compound Name2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate
PubChem CID174485974
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate
SMILESO=COCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C6H8N2O3/c9-4-11-2-1-5-3-6(10)8-7-5/h3-4H,1-2H2,(H2,7,8,10)
InChIKeyRMGMAWJYGIKBOU-UHFFFAOYSA-N
XLogP-0.58
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate?
The IUPAC name of 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate (CID 174485974) is 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate.
What is the SMILES notation for 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate?
The canonical SMILES for 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate is O=COCCc1cc(=O)[nH][nH]1.
What is the InChIKey of 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate?
The InChIKey is RMGMAWJYGIKBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c9-4-11-2-1-5-3-6(10)8-7-5/h3-4H,1-2H2,(H2,7,8,10).
What are the key properties of 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate?
2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate has a molecular weight of 156.14 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl formate is sourced from PubChem (CID 174485974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).