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

C13H13ClN2O4S — CID 12941180

IUPAC4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-7-11(13(18)16(2)15-7)12(17)9-5-4-8(6-10(9)14)21(3,19)20/h4-6,15H,1-3H3
InChIKeyJRTIKNZQKIWZCR-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.31
Rot. Bonds3

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

4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 12941180) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID12941180
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-7-11(13(18)16(2)15-7)12(17)9-5-4-8(6-10(9)14)21(3,19)20/h4-6,15H,1-3H3
InChIKeyJRTIKNZQKIWZCR-UHFFFAOYSA-N
XLogP1.31
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.31
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]-2,5-dimethyl-1H-pyrazol-3-one
CID 156131791
2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one
CID 13020322
2,5-dimethyl-4-(4-methylsulfonylbenzoyl)-1H-pyrazol-3-one
CID 13020332
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 12941180) is 4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is JRTIKNZQKIWZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-7-11(13(18)16(2)15-7)12(17)9-5-4-8(6-10(9)14)21(3,19)20/h4-6,15H,1-3H3.
What are the key properties of 4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 328.78 g/mol, XLogP of 1.31, 3 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)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 12941180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).