ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one

C9H16N2O3 — CID 178084935

IUPACethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one
SMILESCCOC=O.CCn1[nH]c(C)cc1=O
InChIInChI=1S/C6H10N2O.C3H6O2/c1-3-8-6(9)4-5(2)7-8;1-2-5-3-4/h4,7H,3H2,1-2H3;3H,2H2,1H3
InChIKeyOWHGQBZWGAEHON-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.68
Rot. Bonds3

About ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one

ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one (PubChem CID 178084935) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Nameethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one
PubChem CID178084935
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one
SMILESCCOC=O.CCn1[nH]c(C)cc1=O
InChIInChI=1S/C6H10N2O.C3H6O2/c1-3-8-6(9)4-5(2)7-8;1-2-5-3-4/h4,7H,3H2,1-2H3;3H,2H2,1H3
InChIKeyOWHGQBZWGAEHON-UHFFFAOYSA-N
XLogP0.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 21501940
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 20295815
1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 70488344
2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine
CID 160701527
N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide
CID 21153838
2-ethyl-3-oxo-1H-pyrazole-5-carbaldehyde
CID 83872329

Frequently Asked Questions

What is the IUPAC name of ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one (CID 178084935) is ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one is CCOC=O.CCn1[nH]c(C)cc1=O.
What is the InChIKey of ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is OWHGQBZWGAEHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C3H6O2/c1-3-8-6(9)4-5(2)7-8;1-2-5-3-4/h4,7H,3H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one?
ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 200.24 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 178084935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).