1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole

C23H16ClF3N2O3S — CID 59631781

IUPAC1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C23H16ClF3N2O3S/c1-33(30,31)18-6-4-5-17(13-18)32-16-11-9-15(10-12-16)21-14-22(23(25,26)27)28-29(21)20-8-3-2-7-19(20)24/h2-14H,1H3
InChIKeyYUNGQXGHAQGTLX-UHFFFAOYSA-N
MW492.91 g/mol
LogP6.41
Rot. Bonds5

About 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole

1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59631781) has the molecular formula C23H16ClF3N2O3S and a molecular weight of 492.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID59631781
Molecular FormulaC23H16ClF3N2O3S
Molecular Weight492.91 g/mol
Exact Mass492.05
IUPAC Name1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C23H16ClF3N2O3S/c1-33(30,31)18-6-4-5-17(13-18)32-16-11-9-15(10-12-16)21-14-22(23(25,26)27)28-29(21)20-8-3-2-7-19(20)24/h2-14H,1H3
InChIKeyYUNGQXGHAQGTLX-UHFFFAOYSA-N
XLogP6.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15d)
CID 118855478
4-[5-(4-Chloro-phenyl)-3-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9954883
4-[5-(3-Chloro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10621689
4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761
1-(4-methanesulfonylphenyl)-3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15c)
CID 118855477
1-(4-Aminosulfonylphenyl)-3-(4-ethoxyphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15j)
CID 118855484
[4-[1-(4-Methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
CID 56677069
7-(2-Chlorophenyl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
CID 155561220
4-[5-(4-Chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide
CID 171354287
4-chloro-1-(2-chlorophenyl)-3,5-bis[4-(difluoromethoxy)phenyl]-1H-pyrazole
CID 19587497
3-Chloro-1-(4-fluoro-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 9842872
4-[5-(4-Butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10181673

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole (CID 59631781) is 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is YUNGQXGHAQGTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3S/c1-33(30,31)18-6-4-5-17(13-18)32-16-11-9-15(10-12-16)21-14-22(23(25,26)27)28-29(21)20-8-3-2-7-19(20)24/h2-14H,1H3.
What are the key properties of 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 492.91 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59631781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).