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

C21H21FN2O5S — CID 21183203

IUPAC2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(OC)cc3F)c2C)c1=O
InChIInChI=1S/C21H21FN2O5S/c1-5-24-21(26)16(11-23-24)20(25)14-8-9-18(30(4,27)28)19(12(14)2)15-7-6-13(29-3)10-17(15)22/h6-11,23H,5H2,1-4H3
InChIKeyWZAPFXWEZVZAOV-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.95
Rot. Bonds6

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

2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 21183203) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID21183203
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(OC)cc3F)c2C)c1=O
InChIInChI=1S/C21H21FN2O5S/c1-5-24-21(26)16(11-23-24)20(25)14-8-9-18(30(4,27)28)19(12(14)2)15-7-6-13(29-3)10-17(15)22/h6-11,23H,5H2,1-4H3
InChIKeyWZAPFXWEZVZAOV-UHFFFAOYSA-N
XLogP2.95
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 21183203) is 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(OC)cc3F)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is WZAPFXWEZVZAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-5-24-21(26)16(11-23-24)20(25)14-8-9-18(30(4,27)28)19(12(14)2)15-7-6-13(29-3)10-17(15)22/h6-11,23H,5H2,1-4H3.
What are the key properties of 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 432.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 21183203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).