2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

C21H20Cl2N2O4S — CID 15538309

IUPAC2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)c2Cl)c1=O
InChIInChI=1S/C21H20Cl2N2O4S/c1-21(2,3)25-20(27)15(11-24-25)19(26)14-9-10-16(30(4,28)29)17(18(14)23)12-5-7-13(22)8-6-12/h5-11,24H,1-4H3
InChIKeyIQJKTIIPHHESDE-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.54
Rot. Bonds4

About 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 15538309) has the molecular formula C21H20Cl2N2O4S and a molecular weight of 467.37 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID15538309
Molecular FormulaC21H20Cl2N2O4S
Molecular Weight467.37 g/mol
Exact Mass466.05
IUPAC Name2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)c2Cl)c1=O
InChIInChI=1S/C21H20Cl2N2O4S/c1-21(2,3)25-20(27)15(11-24-25)19(26)14-9-10-16(30(4,28)29)17(18(14)23)12-5-7-13(22)8-6-12/h5-11,24H,1-4H3
InChIKeyIQJKTIIPHHESDE-UHFFFAOYSA-N
XLogP4.54
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 15538309) is 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)c2Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is IQJKTIIPHHESDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4S/c1-21(2,3)25-20(27)15(11-24-25)19(26)14-9-10-16(30(4,28)29)17(18(14)23)12-5-7-13(22)8-6-12/h5-11,24H,1-4H3.
What are the key properties of 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 467.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 15538309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).