2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one

C21H19F3N2O5S — CID 21183192

IUPAC2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(OC(F)(F)F)cc3)c2C)c1=O
InChIInChI=1S/C21H19F3N2O5S/c1-4-26-20(28)16(11-25-26)19(27)15-9-10-17(32(3,29)30)18(12(15)2)13-5-7-14(8-6-13)31-21(22,23)24/h5-11,25H,4H2,1-3H3
InChIKeyVRYFGVJJXMSAFX-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.70
Rot. Bonds6

About 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one

2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one (PubChem CID 21183192) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one
PubChem CID21183192
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(OC(F)(F)F)cc3)c2C)c1=O
InChIInChI=1S/C21H19F3N2O5S/c1-4-26-20(28)16(11-25-26)19(27)15-9-10-17(32(3,29)30)18(12(15)2)13-5-7-14(8-6-13)31-21(22,23)24/h5-11,25H,4H2,1-3H3
InChIKeyVRYFGVJJXMSAFX-UHFFFAOYSA-N
XLogP3.70
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one (CID 21183192) is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccc(OC(F)(F)F)cc3)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one?
The InChIKey is VRYFGVJJXMSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c1-4-26-20(28)16(11-25-26)19(27)15-9-10-17(32(3,29)30)18(12(15)2)13-5-7-14(8-6-13)31-21(22,23)24/h5-11,25H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one has a molecular weight of 468.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 21183192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).