5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate

C50H38Cl2F6N4O10S2 — CID 162017998

IUPAC5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1.COO.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2C(=O)O)c1
InChIInChI=1S/C25H18ClF3N2O4S.C24H16ClF3N2O4S.CH4O2/c1-35-24(32)19-13-16(10-11-18(19)15-6-5-7-17(12-15)36(2,33)34)22-14-23(25(27,28)29)30-31(22)21-9-4-3-8-20(21)26;1-35(33,34)16-6-4-5-14(11-16)17-10-9-15(12-18(17)23(31)32)21-13-22(24(26,27)28)29-30(21)20-8-3-2-7-19(20)25;1-3-2/h3-14H,1-2H3;2-13H,1H3,(H,31,32);2H,1H3
InChIKeyYUJHHEDIDAXYAM-UHFFFAOYSA-N
MW1103.90 g/mol
LogP12.15
Rot. Bonds10

About 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate

5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate (PubChem CID 162017998) has the molecular formula C50H38Cl2F6N4O10S2 and a molecular weight of 1103.90 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate
PubChem CID162017998
Molecular FormulaC50H38Cl2F6N4O10S2
Molecular Weight1103.90 g/mol
Exact Mass1102.13
IUPAC Name5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1.COO.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2C(=O)O)c1
InChIInChI=1S/C25H18ClF3N2O4S.C24H16ClF3N2O4S.CH4O2/c1-35-24(32)19-13-16(10-11-18(19)15-6-5-7-17(12-15)36(2,33)34)22-14-23(25(27,28)29)30-31(22)21-9-4-3-8-20(21)26;1-35(33,34)16-6-4-5-14(11-16)17-10-9-15(12-18(17)23(31)32)21-13-22(24(26,27)28)29-30(21)20-8-3-2-7-19(20)25;1-3-2/h3-14H,1-2H3;2-13H,1H3,(H,31,32);2H,1H3
InChIKeyYUJHHEDIDAXYAM-UHFFFAOYSA-N
XLogP12.15
TPSA196.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.90
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate?
The IUPAC name of 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate (CID 162017998) is 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate.
What is the SMILES notation for 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate?
The canonical SMILES for 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate is COC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1.COO.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2C(=O)O)c1.
What is the InChIKey of 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate?
The InChIKey is YUJHHEDIDAXYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O4S.C24H16ClF3N2O4S.CH4O2/c1-35-24(32)19-13-16(10-11-18(19)15-6-5-7-17(12-15)36(2,33)34)22-14-23(25(27,28)29)30-31(22)21-9-4-3-8-20(21)26;1-35(33,34)16-6-4-5-14(11-16)17-10-9-15(12-18(17)23(31)32)21-13-22(24(26,27)28)29-30(21)20-8-3-2-7-19(20)25;1-3-2/h3-14H,1-2H3;2-13H,1H3,(H,31,32);2H,1H3.
What are the key properties of 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate?
5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate has a molecular weight of 1103.90 g/mol, XLogP of 12.15, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate is sourced from PubChem (CID 162017998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).