2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one

C9H16N2O2 — CID 22759491

IUPAC2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one
SMILESCCCOCc1cc(=O)n(CC)[nH]1
InChIInChI=1S/C9H16N2O2/c1-3-5-13-7-8-6-9(12)11(4-2)10-8/h6,10H,3-5,7H2,1-2H3
InChIKeyVOWHHMDUEZOGNS-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.12
Rot. Bonds5

About 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one

2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one (PubChem CID 22759491) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one
PubChem CID22759491
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one
SMILESCCCOCc1cc(=O)n(CC)[nH]1
InChIInChI=1S/C9H16N2O2/c1-3-5-13-7-8-6-9(12)11(4-2)10-8/h6,10H,3-5,7H2,1-2H3
InChIKeyVOWHHMDUEZOGNS-UHFFFAOYSA-N
XLogP1.12
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one (CID 22759491) is 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one is CCCOCc1cc(=O)n(CC)[nH]1.
What is the InChIKey of 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one?
The InChIKey is VOWHHMDUEZOGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-5-13-7-8-6-9(12)11(4-2)10-8/h6,10H,3-5,7H2,1-2H3.
What are the key properties of 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one?
2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one has a molecular weight of 184.24 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(propoxymethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 22759491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).