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

C13H13Cl3N2O — CID 2832865

IUPAC5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C13H13Cl3N2O/c1-13(2,3)10-6-11(19)18(17-10)12-8(15)4-7(14)5-9(12)16/h4-5H,6H2,1-3H3
InChIKeyXKIYIQZAQZTYDI-UHFFFAOYSA-N
MW319.62 g/mol
LogP4.79
Rot. Bonds1

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

5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one (PubChem CID 2832865) has the molecular formula C13H13Cl3N2O and a molecular weight of 319.62 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
PubChem CID2832865
Molecular FormulaC13H13Cl3N2O
Molecular Weight319.62 g/mol
Exact Mass318.01
IUPAC Name5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C13H13Cl3N2O/c1-13(2,3)10-6-11(19)18(17-10)12-8(15)4-7(14)5-9(12)16/h4-5H,6H2,1-3H3
InChIKeyXKIYIQZAQZTYDI-UHFFFAOYSA-N
XLogP4.79
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one (CID 2832865) is 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one?
The InChIKey is XKIYIQZAQZTYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O/c1-13(2,3)10-6-11(19)18(17-10)12-8(15)4-7(14)5-9(12)16/h4-5H,6H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one?
5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one has a molecular weight of 319.62 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 2832865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).