4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one

C19H16Cl2N2O4S — CID 70341165

IUPAC4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-c2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C19H16Cl2N2O4S/c1-3-13-16(19(25)23-22-13)18(24)12-8-9-14(28(2,26)27)15(17(12)21)10-4-6-11(20)7-5-10/h4-9H,3H2,1-2H3,(H2,22,23,25)
InChIKeyGCKGSFYEZPDDDR-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.87
Rot. Bonds5

About 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one

4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one (PubChem CID 70341165) 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]-5-ethyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one
PubChem CID70341165
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.32 g/mol
Exact Mass438.02
IUPAC Name4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-c2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C19H16Cl2N2O4S/c1-3-13-16(19(25)23-22-13)18(24)12-8-9-14(28(2,26)27)15(17(12)21)10-4-6-11(20)7-5-10/h4-9H,3H2,1-2H3,(H2,22,23,25)
InChIKeyGCKGSFYEZPDDDR-UHFFFAOYSA-N
XLogP3.87
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one (CID 70341165) is 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one is CCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-c2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one?
The InChIKey is GCKGSFYEZPDDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-3-13-16(19(25)23-22-13)18(24)12-8-9-14(28(2,26)27)15(17(12)21)10-4-6-11(20)7-5-10/h4-9H,3H2,1-2H3,(H2,22,23,25).
What are the key properties of 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one?
4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one has a molecular weight of 439.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(4-chlorophenyl)-4-methylsulfonylbenzoyl]-5-ethyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 70341165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).