4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one

C17H18FN3O5S — CID 54309864

IUPAC4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCON=C1CCS(=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/h7,19H,5-6H2,1-4H3
InChIKeySKCRKJNYIPJFCM-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.23
Rot. Bonds3

About 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 54309864) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID54309864
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCON=C1CCS(=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/h7,19H,5-6H2,1-4H3
InChIKeySKCRKJNYIPJFCM-UHFFFAOYSA-N
XLogP1.23
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Topramezone
CID 11302979
4-[2-(4,5-dihydro-1,2-oxazol-3-yl)-6-methyl-3-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 67342629
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
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
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-[(4E)-4-(2-fluoroethoxyimino)-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 88320439
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

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 54309864) is 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one is CON=C1CCS(=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-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is SKCRKJNYIPJFCM-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/h7,19H,5-6H2,1-4H3.
What are the key properties of 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 395.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 54309864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).