5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole

C17H11Cl2F3N2S — CID 70238388

IUPAC5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole
SMILESCSc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1-c1ccccc1
InChIInChI=1S/C17H11Cl2F3N2S/c1-25-16-13(9-5-3-2-4-6-9)15(23-24-16)14-11(18)7-10(8-12(14)19)17(20,21)22/h2-8H,1H3,(H,23,24)
InChIKeySIIDUGZLNNXVLH-UHFFFAOYSA-N
MW403.26 g/mol
LogP6.79
Rot. Bonds3

About 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole

5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole (PubChem CID 70238388) has the molecular formula C17H11Cl2F3N2S and a molecular weight of 403.26 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole
PubChem CID70238388
Molecular FormulaC17H11Cl2F3N2S
Molecular Weight403.26 g/mol
Exact Mass402.00
IUPAC Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole
SMILESCSc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1-c1ccccc1
InChIInChI=1S/C17H11Cl2F3N2S/c1-25-16-13(9-5-3-2-4-6-9)15(23-24-16)14-11(18)7-10(8-12(14)19)17(20,21)22/h2-8H,1H3,(H,23,24)
InChIKeySIIDUGZLNNXVLH-UHFFFAOYSA-N
XLogP6.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
CID 2819336
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)-1H-pyrazole-3-carbonitrile
CID 17768937
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)-1H-pyrazole
CID 17890670
5-(4-chloro-2-fluorophenyl)-4-methyl-3-methylsulfanyl-1H-pyrazole
CID 18690744
3-(2,6-Dichloro-4-trifluoromethylphenyl)-5-(methylsulfenyl)pyrazole
CID 18929417
4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355193
4-(2,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355403
4-(2,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355804
4-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355881
5-[chloro(difluoro)methyl]-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole
CID 19355987
4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19356009
4-Chloro-3-(4-fluoro-phenyl)-5-methylsulfanyl-1H-pyrazole
CID 21071143

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole?
The IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole (CID 70238388) is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole.
What is the SMILES notation for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole?
The canonical SMILES for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole is CSc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1-c1ccccc1.
What is the InChIKey of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole?
The InChIKey is SIIDUGZLNNXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2S/c1-25-16-13(9-5-3-2-4-6-9)15(23-24-16)14-11(18)7-10(8-12(14)19)17(20,21)22/h2-8H,1H3,(H,23,24).
What are the key properties of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole?
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole has a molecular weight of 403.26 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-4-phenyl-1H-pyrazole is sourced from PubChem (CID 70238388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).