5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one

C11H9Cl3N2O2 — CID 788030

IUPAC5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
SMILESCCOC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C11H9Cl3N2O2/c1-2-18-9-5-10(17)16(15-9)11-7(13)3-6(12)4-8(11)14/h3-4H,2,5H2,1H3
InChIKeyGFXOXJNFPNMBBE-UHFFFAOYSA-N
MW307.56 g/mol
LogP3.73
Rot. Bonds2

About 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one

5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one (PubChem CID 788030) has the molecular formula C11H9Cl3N2O2 and a molecular weight of 307.56 g/mol. Its IUPAC name is 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
PubChem CID788030
Molecular FormulaC11H9Cl3N2O2
Molecular Weight307.56 g/mol
Exact Mass305.97
IUPAC Name5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
SMILESCCOC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C11H9Cl3N2O2/c1-2-18-9-5-10(17)16(15-9)11-7(13)3-6(12)4-8(11)14/h3-4H,2,5H2,1H3
InChIKeyGFXOXJNFPNMBBE-UHFFFAOYSA-N
XLogP3.73
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one (CID 788030) is 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one is CCOC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one?
The InChIKey is GFXOXJNFPNMBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2O2/c1-2-18-9-5-10(17)16(15-9)11-7(13)3-6(12)4-8(11)14/h3-4H,2,5H2,1H3.
What are the key properties of 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one?
5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one has a molecular weight of 307.56 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 788030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).