5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C14H13Cl2F3N2O — CID 21241915

IUPAC5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C14H13Cl2F3N2O/c1-13(2,3)10-6-11(22)21(20-10)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6,20H,1-3H3
InChIKeyFIJHBTNJCLQGLA-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.79
Rot. Bonds1

About 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 21241915) has the molecular formula C14H13Cl2F3N2O and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID21241915
Molecular FormulaC14H13Cl2F3N2O
Molecular Weight353.17 g/mol
Exact Mass352.04
IUPAC Name5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C14H13Cl2F3N2O/c1-13(2,3)10-6-11(22)21(20-10)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6,20H,1-3H3
InChIKeyFIJHBTNJCLQGLA-UHFFFAOYSA-N
XLogP4.79
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 21241915) is 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC(C)(C)c1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1.
What is the InChIKey of 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is FIJHBTNJCLQGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3N2O/c1-13(2,3)10-6-11(22)21(20-10)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6,20H,1-3H3.
What are the key properties of 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 353.17 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 21241915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).