4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one

C14H15ClN2O4S — CID 14156091

IUPAC4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C)c2Cl)c1=O
InChIInChI=1S/C14H15ClN2O4S/c1-4-17-14(19)10(7-16-17)13(18)9-5-6-11(22(3,20)21)8(2)12(9)15/h5-7,16H,4H2,1-3H3
InChIKeyXARFJMFQVKLIGG-UHFFFAOYSA-N
MW342.80 g/mol
LogP1.79
Rot. Bonds4

About 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one

4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 14156091) 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-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID14156091
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C)c2Cl)c1=O
InChIInChI=1S/C14H15ClN2O4S/c1-4-17-14(19)10(7-16-17)13(18)9-5-6-11(22(3,20)21)8(2)12(9)15/h5-7,16H,4H2,1-3H3
InChIKeyXARFJMFQVKLIGG-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one (CID 14156091) is 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C)c2Cl)c1=O.
What is the InChIKey of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is XARFJMFQVKLIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-4-17-14(19)10(7-16-17)13(18)9-5-6-11(22(3,20)21)8(2)12(9)15/h5-7,16H,4H2,1-3H3.
What are the key properties of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 342.80 g/mol, XLogP of 1.79, 4 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-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 14156091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).