4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one

C13H12Cl2N2O4S — CID 14257035

IUPAC4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)c1=O
InChIInChI=1S/C13H12Cl2N2O4S/c1-3-17-13(19)8(6-16-17)12(18)7-4-5-9(22(2,20)21)11(15)10(7)14/h4-6,16H,3H2,1-2H3
InChIKeyAYKSNYJSPOUDGL-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.14
Rot. Bonds4

About 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one

4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 14257035) has the molecular formula C13H12Cl2N2O4S and a molecular weight of 363.22 g/mol. Its IUPAC name is 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID14257035
Molecular FormulaC13H12Cl2N2O4S
Molecular Weight363.22 g/mol
Exact Mass361.99
IUPAC Name4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)c1=O
InChIInChI=1S/C13H12Cl2N2O4S/c1-3-17-13(19)8(6-16-17)12(18)7-4-5-9(22(2,20)21)11(15)10(7)14/h4-6,16H,3H2,1-2H3
InChIKeyAYKSNYJSPOUDGL-UHFFFAOYSA-N
XLogP2.14
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Ethyl-4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844164
4-(2-Chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one
CID 140995978
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-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
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
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-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one (CID 14257035) is 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)c1=O.
What is the InChIKey of 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is AYKSNYJSPOUDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4S/c1-3-17-13(19)8(6-16-17)12(18)7-4-5-9(22(2,20)21)11(15)10(7)14/h4-6,16H,3H2,1-2H3.
What are the key properties of 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 363.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloro-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 14257035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).