2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one

C19H19F3N2O5S — CID 15477812

IUPAC2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(C)c3c(c2C(F)(F)F)C(=O)C(C)(C)CS3(=O)=O)c1=O
InChIInChI=1S/C19H19F3N2O5S/c1-5-24-17(27)11(7-23-24)14(25)10-6-9(2)15-12(13(10)19(20,21)22)16(26)18(3,4)8-30(15,28)29/h6-7,23H,5,8H2,1-4H3
InChIKeyQRUVWWLFAFBDFT-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.75
Rot. Bonds3

About 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one

2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (PubChem CID 15477812) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
PubChem CID15477812
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(C)c3c(c2C(F)(F)F)C(=O)C(C)(C)CS3(=O)=O)c1=O
InChIInChI=1S/C19H19F3N2O5S/c1-5-24-17(27)11(7-23-24)14(25)10-6-9(2)15-12(13(10)19(20,21)22)16(26)18(3,4)8-30(15,28)29/h6-7,23H,5,8H2,1-4H3
InChIKeyQRUVWWLFAFBDFT-UHFFFAOYSA-N
XLogP2.75
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 11717759
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrazol-3-one
CID 15538312
2-ethyl-4-[3-(4-fluorophenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183175
2-ethyl-4-[3-(2-fluorophenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183204
4-[3,3-bis(fluoromethyl)-5-methyl-1,1,4-trioxo-2H-thiochromene-6-carbonyl]-2-ethyl-1H-pyrazol-3-one
CID 22118378
2-ethyl-4-(8-fluoro-5-methyl-4-oxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118405
2-ethyl-4-(8-fluoro-5-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118414
2-ethyl-4-[2-methyl-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 25022362
2-ethyl-4-[4-(2-fluoroethoxyimino)-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 53662736
2-ethyl-4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 53977689
2-methyl-4-[2-methyl-3-methylsulfinyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
CID 56599275
2-ethyl-4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 57248240

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (CID 15477812) is 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2cc(C)c3c(c2C(F)(F)F)C(=O)C(C)(C)CS3(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The InChIKey is QRUVWWLFAFBDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-5-24-17(27)11(7-23-24)14(25)10-6-9(2)15-12(13(10)19(20,21)22)16(26)18(3,4)8-30(15,28)29/h6-7,23H,5,8H2,1-4H3.
What are the key properties of 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one has a molecular weight of 444.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is sourced from PubChem (CID 15477812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).