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

C14H15FN2O4S — CID 14254468

IUPAC2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(F)c2C)c1=O
InChIInChI=1S/C14H15FN2O4S/c1-4-17-14(19)10(7-16-17)13(18)9-5-6-11(22(3,20)21)12(15)8(9)2/h5-7,16H,4H2,1-3H3
InChIKeyIBFLBXHKJPIDCC-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.28
Rot. Bonds4

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

2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one (PubChem CID 14254468) has the molecular formula C14H15FN2O4S and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one
PubChem CID14254468
Molecular FormulaC14H15FN2O4S
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Name2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(F)c2C)c1=O
InChIInChI=1S/C14H15FN2O4S/c1-4-17-14(19)10(7-16-17)13(18)9-5-6-11(22(3,20)21)12(15)8(9)2/h5-7,16H,4H2,1-3H3
InChIKeyIBFLBXHKJPIDCC-UHFFFAOYSA-N
XLogP1.28
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one (CID 14254468) is 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(F)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one?
The InChIKey is IBFLBXHKJPIDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4S/c1-4-17-14(19)10(7-16-17)13(18)9-5-6-11(22(3,20)21)12(15)8(9)2/h5-7,16H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one?
2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one has a molecular weight of 326.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 14254468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).