4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one

C19H17ClN2O4S — CID 70341538

IUPAC4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-c2ccccc2)c1Cl
InChIInChI=1S/C19H17ClN2O4S/c1-3-13-16(19(24)22-21-13)18(23)12-9-10-14(27(2,25)26)15(17(12)20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H2,21,22,24)
InChIKeyCQIIGBZLZBHWAA-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.22
Rot. Bonds5

About 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one

4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one (PubChem CID 70341538) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
PubChem CID70341538
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
SMILESCCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-c2ccccc2)c1Cl
InChIInChI=1S/C19H17ClN2O4S/c1-3-13-16(19(24)22-21-13)18(23)12-9-10-14(27(2,25)26)15(17(12)20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H2,21,22,24)
InChIKeyCQIIGBZLZBHWAA-UHFFFAOYSA-N
XLogP3.22
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one
CID 5287539
4-(2-Chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
CID 67605557
4-(2-Chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one
CID 140995978
4-[2-chloro-4-methylsulfonyl-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 156131791
4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12941180
4-(2-Chloro-4-methanesulfonyl-3-methylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 14156091
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156109
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one (CID 70341538) is 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one is CCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-c2ccccc2)c1Cl.
What is the InChIKey of 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one?
The InChIKey is CQIIGBZLZBHWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-3-13-16(19(24)22-21-13)18(23)12-9-10-14(27(2,25)26)15(17(12)20)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H2,21,22,24).
What are the key properties of 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one?
4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one has a molecular weight of 404.88 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 70341538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).