1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C27H18ClF3N2O3S2 — CID 68656103

IUPAC1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cc(Cl)ccc3Oc3ccccc3)s2)c1
InChIInChI=1S/C27H18ClF3N2O3S2/c1-38(34,35)20-9-5-6-17(14-20)24-12-13-25(37-24)22-16-26(27(29,30)31)32-33(22)21-15-18(28)10-11-23(21)36-19-7-3-2-4-8-19/h2-16H,1H3
InChIKeyOIXVZOOEZYMXEG-UHFFFAOYSA-N
MW575.03 g/mol
LogP8.14
Rot. Bonds6

About 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 68656103) has the molecular formula C27H18ClF3N2O3S2 and a molecular weight of 575.03 g/mol. Its IUPAC name is 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID68656103
Molecular FormulaC27H18ClF3N2O3S2
Molecular Weight575.03 g/mol
Exact Mass574.04
IUPAC Name1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cc(Cl)ccc3Oc3ccccc3)s2)c1
InChIInChI=1S/C27H18ClF3N2O3S2/c1-38(34,35)20-9-5-6-17(14-20)24-12-13-25(37-24)22-16-26(27(29,30)31)32-33(22)21-15-18(28)10-11-23(21)36-19-7-3-2-4-8-19/h2-16H,1H3
InChIKeyOIXVZOOEZYMXEG-UHFFFAOYSA-N
XLogP8.14
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.03
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656338
1-(2,5-dichlorophenyl)-5-(5-phenylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
CID 141164287
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654
3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
CID 59633327
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
CID 174549115
1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole
CID 59631781
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
CID 59632540
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
CID 59631744
1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 59633455
4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine
CID 59632765
2-[1-(3-fluoro-2-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59632134
[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate
CID 68655522

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 68656103) is 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cc(Cl)ccc3Oc3ccccc3)s2)c1.
What is the InChIKey of 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is OIXVZOOEZYMXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N2O3S2/c1-38(34,35)20-9-5-6-17(14-20)24-12-13-25(37-24)22-16-26(27(29,30)31)32-33(22)21-15-18(28)10-11-23(21)36-19-7-3-2-4-8-19/h2-16H,1H3.
What are the key properties of 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 575.03 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 68656103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).