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

C19H16Cl2N2O4S — CID 15538308

IUPAC4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)c2Cl)c1=O
InChIInChI=1S/C19H16Cl2N2O4S/c1-3-23-19(25)14(10-22-23)18(24)13-8-9-15(28(2,26)27)16(17(13)21)11-4-6-12(20)7-5-11/h4-10,22H,3H2,1-2H3
InChIKeyAMPVEKGHSPHMFZ-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.80
Rot. Bonds5

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

4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 15538308) has the molecular formula C19H16Cl2N2O4S and a molecular weight of 439.32 g/mol. Its IUPAC name is 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID15538308
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.32 g/mol
Exact Mass438.02
IUPAC Name4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)c2Cl)c1=O
InChIInChI=1S/C19H16Cl2N2O4S/c1-3-23-19(25)14(10-22-23)18(24)13-8-9-15(28(2,26)27)16(17(13)21)11-4-6-12(20)7-5-11/h4-10,22H,3H2,1-2H3
InChIKeyAMPVEKGHSPHMFZ-UHFFFAOYSA-N
XLogP3.80
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one
CID 5287539
1-Ethyl-4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844164
4-[2-chloro-4-methylsulfonyl-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzoyl]-2-ethyl-1H-pyrazol-3-one
CID 156131658
4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12941180
4-(2-Chloro-4-methanesulfonylbenzoyl)-1-methyl-5-hydroxypyrazole
CID 13518311
1-Ethyl-4-(2-chloro-4-methanesulfonylbenzoyl)-5-hydroxypyrazole
CID 13933966
4-(2-Chloro-4-methanesulfonyl-3-methylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 14156091
4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156107
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156109
1-Ethyl-4-(2,3-dichloro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 14257035
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 14801173
4-(2-Chloro-3-ethylthiomethyl-4-methanesulfonylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 15132906

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 15538308) is 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is AMPVEKGHSPHMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-3-23-19(25)14(10-22-23)18(24)13-8-9-15(28(2,26)27)16(17(13)21)11-4-6-12(20)7-5-11/h4-10,22H,3H2,1-2H3.
What are the key properties of 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 439.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15538308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).