[5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone

C22H19F5N2O4S — CID 58765045

IUPAC[5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
SMILESCc1nn(C)c(OCc2c(F)cccc2F)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O
InChIInChI=1S/C22H19F5N2O4S/c1-12-19(21(29(2)28-12)33-10-16-17(23)5-4-6-18(16)24)20(30)15-8-7-14(22(25,26)27)9-13(15)11-34(3,31)32/h4-9H,10-11H2,1-3H3
InChIKeyHGGMCZMHGBEGKT-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.38
Rot. Bonds7

About [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone

[5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone (PubChem CID 58765045) has the molecular formula C22H19F5N2O4S and a molecular weight of 502.46 g/mol. Its IUPAC name is [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
PubChem CID58765045
Molecular FormulaC22H19F5N2O4S
Molecular Weight502.46 g/mol
Exact Mass502.10
IUPAC Name[5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
SMILESCc1nn(C)c(OCc2c(F)cccc2F)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O
InChIInChI=1S/C22H19F5N2O4S/c1-12-19(21(29(2)28-12)33-10-16-17(23)5-4-6-18(16)24)20(30)15-8-7-14(22(25,26)27)9-13(15)11-34(3,31)32/h4-9H,10-11H2,1-3H3
InChIKeyHGGMCZMHGBEGKT-UHFFFAOYSA-N
XLogP4.38
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(4-Bromophenyl)methoxy]-1-ethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
CID 12090277
[4-[2-(Difluoromethoxy)benzoyl]-1,3-dimethylpyrazol-5-yl] prop-2-ene-1-sulfonate
CID 13517027
1-(4-Fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]oxyethanone
CID 18409501
1-(4-Fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone
CID 18409504
[5-(2-Chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599103
(3-Cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599107
N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 52913258
[1-Ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 53674733
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53781695
[1-Butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53839962
[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-ethyl-5-phenylmethoxypyrazol-4-yl)methanone
CID 53896860
(2-Chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 53921743

Frequently Asked Questions

What is the IUPAC name of [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone (CID 58765045) is [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone is Cc1nn(C)c(OCc2c(F)cccc2F)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O.
What is the InChIKey of [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HGGMCZMHGBEGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O4S/c1-12-19(21(29(2)28-12)33-10-16-17(23)5-4-6-18(16)24)20(30)15-8-7-14(22(25,26)27)9-13(15)11-34(3,31)32/h4-9H,10-11H2,1-3H3.
What are the key properties of [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone?
[5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 502.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58765045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).