4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

C14H15ClN2O4S — CID 14801173

IUPAC4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(C)c1Cl
InChIInChI=1S/C14H15ClN2O4S/c1-7-10(22(4,20)21)6-5-9(12(7)15)13(18)11-8(2)16-17(3)14(11)19/h5-6,16H,1-4H3
InChIKeyALJRDGKJQVMRHY-UHFFFAOYSA-N
MW342.80 g/mol
LogP1.62
Rot. Bonds3

About 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 14801173) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID14801173
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(C)c1Cl
InChIInChI=1S/C14H15ClN2O4S/c1-7-10(22(4,20)21)6-5-9(12(7)15)13(18)11-8(2)16-17(3)14(11)19/h5-6,16H,1-4H3
InChIKeyALJRDGKJQVMRHY-UHFFFAOYSA-N
XLogP1.62
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 21111945
1-Ethyl-4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844164
4-(2-Chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-ethyl-1,2-dihydropyrazol-3-one
CID 67605557
4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 130204783
4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 130205073
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-ethyl-1H-pyrazol-3-one
CID 156131658
4-[2-chloro-4-methylsulfonyl-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 156131788
4-[2-chloro-4-methylsulfonyl-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 156131791
(5-Hydroxy-1,3-dimethylpyrazol-4-yl)(|A,|A,|A-trifluoro-2-mesyl-p-tolyl)methanone, (5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
CID 71312429
4-[2-chloro-3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonylbenzoyl]-5-hydroxy-1-methyl-1H-pyrazole
CID 11058095
4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12941180

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 14801173) is 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(C)c1Cl.
What is the InChIKey of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is ALJRDGKJQVMRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-7-10(22(4,20)21)6-5-9(12(7)15)13(18)11-8(2)16-17(3)14(11)19/h5-6,16H,1-4H3.
What are the key properties of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 342.80 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 14801173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).