4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C17H16F3N3O5S — CID 146669065

IUPAC4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c(C(F)(F)F)[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1
InChIInChI=1S/C17H16F3N3O5S/c1-8-9(14(24)13-15(17(18,19)20)21-23(2)16(13)25)4-5-11(29(3,26)27)12(8)10-6-7-28-22-10/h4-5,21H,6-7H2,1-3H3
InChIKeyLQXVXSIFWFXXSW-UHFFFAOYSA-N
MW431.39 g/mol
LogP1.80
Rot. Bonds4

About 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 146669065) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID146669065
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC Name4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c(C(F)(F)F)[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1
InChIInChI=1S/C17H16F3N3O5S/c1-8-9(14(24)13-15(17(18,19)20)21-23(2)16(13)25)4-5-11(29(3,26)27)12(8)10-6-7-28-22-10/h4-5,21H,6-7H2,1-3H3
InChIKeyLQXVXSIFWFXXSW-UHFFFAOYSA-N
XLogP1.80
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Topramezone
CID 11302979
4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 21111945
4-[3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoyl]-1,2-dihydro-3H-pyrazol-3-one
CID 11337021
4-[3-(2,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 44145928
4-[2-(4,5-dihydro-1,2-oxazol-3-yl)-6-methyl-3-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 67342629
4-[3-(4,5-dihydro-1,2-oxazol-4-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 122455088
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 146669065) is 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1c(C(=O)c2c(C(F)(F)F)[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1.
What is the InChIKey of 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is LQXVXSIFWFXXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S/c1-8-9(14(24)13-15(17(18,19)20)21-23(2)16(13)25)4-5-11(29(3,26)27)12(8)10-6-7-28-22-10/h4-5,21H,6-7H2,1-3H3.
What are the key properties of 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 431.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 146669065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).