ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one

C8H14N2O3 — CID 158282258

IUPACethyl acetate;5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOC(C)=O.Cc1cc(=O)[nH][nH]1
InChIInChI=1S/C4H6N2O.C4H8O2/c1-3-2-4(7)6-5-3;1-3-6-4(2)5/h2H,1H3,(H2,5,6,7);3H2,1-2H3
InChIKeyGKIUABCFXNJBND-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.58
Rot. Bonds1

About ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one

ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 158282258) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Nameethyl acetate;5-methyl-1,2-dihydropyrazol-3-one
PubChem CID158282258
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Nameethyl acetate;5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOC(C)=O.Cc1cc(=O)[nH][nH]1
InChIInChI=1S/C4H6N2O.C4H8O2/c1-3-2-4(7)6-5-3;1-3-6-4(2)5/h2H,1H3,(H2,5,6,7);3H2,1-2H3
InChIKeyGKIUABCFXNJBND-UHFFFAOYSA-N
XLogP0.58
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one (CID 158282258) is ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one is CCOC(C)=O.Cc1cc(=O)[nH][nH]1.
What is the InChIKey of ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is GKIUABCFXNJBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O.C4H8O2/c1-3-2-4(7)6-5-3;1-3-6-4(2)5/h2H,1H3,(H2,5,6,7);3H2,1-2H3.
What are the key properties of ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one?
ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 186.21 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 158282258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).