4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one

C14H15ClN2O4S — CID 14156107

IUPAC4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCC(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1=O
InChIInChI=1S/C14H15ClN2O4S/c1-8(2)17-14(19)11(7-16-17)13(18)10-5-4-9(6-12(10)15)22(3,20)21/h4-8,16H,1-3H3
InChIKeySMWSFSMYJNIHRP-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.05
Rot. Bonds4

About 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one

4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 14156107) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID14156107
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCC(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1=O
InChIInChI=1S/C14H15ClN2O4S/c1-8(2)17-14(19)11(7-16-17)13(18)10-5-4-9(6-12(10)15)22(3,20)21/h4-8,16H,1-3H3
InChIKeySMWSFSMYJNIHRP-UHFFFAOYSA-N
XLogP2.05
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.05
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-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-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-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156109
4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14254469
1-Ethyl-4-(2,3-dichloro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 14257035

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one (CID 14156107) is 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one is CC(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1=O.
What is the InChIKey of 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is SMWSFSMYJNIHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-8(2)17-14(19)11(7-16-17)13(18)10-5-4-9(6-12(10)15)22(3,20)21/h4-8,16H,1-3H3.
What are the key properties of 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 342.80 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 14156107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).