2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one

C18H20FN3O5S — CID 57002233

IUPAC2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(NOCCF)=CCS3(=O)=O)c1=O
InChIInChI=1S/C18H20FN3O5S/c1-3-22-18(24)13(10-20-22)17(23)12-4-5-15-16(11(12)2)14(21-27-8-7-19)6-9-28(15,25)26/h4-6,10,20-21H,3,7-9H2,1-2H3
InChIKeyBRPHYVUGDNQCNU-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.35
Rot. Bonds7

About 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one

2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (PubChem CID 57002233) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
PubChem CID57002233
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(NOCCF)=CCS3(=O)=O)c1=O
InChIInChI=1S/C18H20FN3O5S/c1-3-22-18(24)13(10-20-22)17(23)12-4-5-15-16(11(12)2)14(21-27-8-7-19)6-9-28(15,25)26/h4-6,10,20-21H,3,7-9H2,1-2H3
InChIKeyBRPHYVUGDNQCNU-UHFFFAOYSA-N
XLogP1.35
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-1,1,4-trioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118414
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
4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 54309864
2-ethyl-4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 57248240
4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 57268070
2-ethyl-4-[3-ethylsulfonyl-2-methyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 67103554
2-ethyl-4-[(4E)-4-(2-fluoroethoxyimino)-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 88320439

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (CID 57002233) is 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc3c(c2C)C(NOCCF)=CCS3(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The InChIKey is BRPHYVUGDNQCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-3-22-18(24)13(10-20-22)17(23)12-4-5-15-16(11(12)2)14(21-27-8-7-19)6-9-28(15,25)26/h4-6,10,20-21H,3,7-9H2,1-2H3.
What are the key properties of 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one has a molecular weight of 409.44 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is sourced from PubChem (CID 57002233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).