4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one

C17H18FN3O5S — CID 57268070

IUPAC4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCONC1=CCS(=O)(=O)c2c(F)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21
InChIInChI=1S/C17H18FN3O5S/c1-8-10(15(22)14-9(2)19-21(3)17(14)23)7-11(18)16-13(8)12(20-26-4)5-6-27(16,24)25/h5,7,19-20H,6H2,1-4H3
InChIKeyICERLKVRKQFTIY-UHFFFAOYSA-N
MW395.41 g/mol
LogP0.98
Rot. Bonds4

About 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 57268070) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID57268070
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCONC1=CCS(=O)(=O)c2c(F)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21
InChIInChI=1S/C17H18FN3O5S/c1-8-10(15(22)14-9(2)19-21(3)17(14)23)7-11(18)16-13(8)12(20-26-4)5-6-27(16,24)25/h5,7,19-20H,6H2,1-4H3
InChIKeyICERLKVRKQFTIY-UHFFFAOYSA-N
XLogP0.98
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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-[4-(2-fluoroethoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 57002233
2-ethyl-4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 57248240
2-ethyl-4-[(4E)-8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 88320491
4-[(4E)-8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 88320760
2,5-dimethyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2-trifluoroethyl)benzoyl]-1H-pyrazol-3-one
CID 89802971
2,5-dimethyl-4-(8-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carbonyl)-1H-pyrazol-3-one
CID 21703048
7-(1,3-Dimethyl-5-hydroxypyrazole-4-carbonyl)-8-methyl-1,1-dioxothiochroman
CID 21703060
4-[(4E)-4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 22101877
2-ethyl-4-[5-methyl-4-(methylamino)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 22118386

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 57268070) is 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one is CONC1=CCS(=O)(=O)c2c(F)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21.
What is the InChIKey of 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is ICERLKVRKQFTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-8-10(15(22)14-9(2)19-21(3)17(14)23)7-11(18)16-13(8)12(20-26-4)5-6-27(16,24)25/h5,7,19-20H,6H2,1-4H3.
What are the key properties of 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 395.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-4-(methoxyamino)-5-methyl-1,1-dioxo-2H-thiochromene-6-carbonyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 57268070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).