2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one

C21H19Cl3N2O4S — CID 5287539

IUPAC2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]c(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1=O
InChIInChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,25H,1-4H3
InChIKeyBLGRUCNXFXNMJT-UHFFFAOYSA-N
MW501.82 g/mol
LogP5.19
Rot. Bonds4

About 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one

2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one (PubChem CID 5287539) has the molecular formula C21H19Cl3N2O4S and a molecular weight of 501.82 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one
PubChem CID5287539
Molecular FormulaC21H19Cl3N2O4S
Molecular Weight501.82 g/mol
Exact Mass500.01
IUPAC Name2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]c(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1=O
InChIInChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,25H,1-4H3
InChIKeyBLGRUCNXFXNMJT-UHFFFAOYSA-N
XLogP5.19
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.82
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-chloro-N'-(4-methylsulfonylbenzoyl)benzohydrazide
CID 76334632
4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12941180
1-Ethyl-4-(2-chloro-4-methanesulfonylbenzoyl)-5-hydroxypyrazole
CID 13933966
4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156107
4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one
CID 15538306
1-(1,1-Dimethylethyl)-5-hydroxy-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)pyrazole
CID 15538307
4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 15538308
2-tert-butyl-4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 15538309
4-[2-Chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one
CID 70341165
4-(2-Chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
CID 70341538
2,4-dichloro-N'-(4-methylsulfonylbenzoyl)benzohydrazide
CID 26714377

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one (CID 5287539) is 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one is CC(C)(C)n1[nH]c(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one?
The InChIKey is BLGRUCNXFXNMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,25H,1-4H3.
What are the key properties of 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one?
2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one has a molecular weight of 501.82 g/mol, XLogP of 5.19, 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-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 5287539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).