5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one

C13H12Cl2F3N3O — CID 56690394

IUPAC5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2nc(Cl)c(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C13H12Cl2F3N3O/c1-12(2,3)8-5-9(22)21(20-8)11-7(14)4-6(10(15)19-11)13(16,17)18/h4H,5H2,1-3H3
InChIKeyJYPKKVYCLPGYSS-UHFFFAOYSA-N
MW354.16 g/mol
LogP4.55
Rot. Bonds1

About 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one

5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one (PubChem CID 56690394) has the molecular formula C13H12Cl2F3N3O and a molecular weight of 354.16 g/mol. Its IUPAC name is 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
PubChem CID56690394
Molecular FormulaC13H12Cl2F3N3O
Molecular Weight354.16 g/mol
Exact Mass353.03
IUPAC Name5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2nc(Cl)c(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C13H12Cl2F3N3O/c1-12(2,3)8-5-9(22)21(20-8)11-7(14)4-6(10(15)19-11)13(16,17)18/h4H,5H2,1-3H3
InChIKeyJYPKKVYCLPGYSS-UHFFFAOYSA-N
XLogP4.55
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one (CID 56690394) is 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2nc(Cl)c(C(F)(F)F)cc2Cl)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The InChIKey is JYPKKVYCLPGYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3N3O/c1-12(2,3)8-5-9(22)21(20-8)11-7(14)4-6(10(15)19-11)13(16,17)18/h4H,5H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one has a molecular weight of 354.16 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one is sourced from PubChem (CID 56690394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).