[1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone

C23H20F6N2O4S — CID 58764929

IUPAC[1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
SMILESCc1nn(C)c(OCc2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O
InChIInChI=1S/C23H20F6N2O4S/c1-13-19(20(32)18-9-8-17(23(27,28)29)10-15(18)12-36(3,33)34)21(31(2)30-13)35-11-14-4-6-16(7-5-14)22(24,25)26/h4-10H,11-12H2,1-3H3
InChIKeyZTLZEHILNZFWGV-UHFFFAOYSA-N
MW534.48 g/mol
LogP5.12
Rot. Bonds7

About [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone

[1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone (PubChem CID 58764929) has the molecular formula C23H20F6N2O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
PubChem CID58764929
Molecular FormulaC23H20F6N2O4S
Molecular Weight534.48 g/mol
Exact Mass534.10
IUPAC Name[1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
SMILESCc1nn(C)c(OCc2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O
InChIInChI=1S/C23H20F6N2O4S/c1-13-19(20(32)18-9-8-17(23(27,28)29)10-15(18)12-36(3,33)34)21(31(2)30-13)35-11-14-4-6-16(7-5-14)22(24,25)26/h4-10H,11-12H2,1-3H3
InChIKeyZTLZEHILNZFWGV-UHFFFAOYSA-N
XLogP5.12
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 55.12
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
[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
[4-[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] benzoate
CID 53933099
[1,3-Dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate
CID 53941236

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone (CID 58764929) is [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone is Cc1nn(C)c(OCc2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(C(F)(F)F)cc1CS(C)(=O)=O.
What is the InChIKey of [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZTLZEHILNZFWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O4S/c1-13-19(20(32)18-9-8-17(23(27,28)29)10-15(18)12-36(3,33)34)21(31(2)30-13)35-11-14-4-6-16(7-5-14)22(24,25)26/h4-10H,11-12H2,1-3H3.
What are the key properties of [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone?
[1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 534.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58764929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).