4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C18H14ClF3N2O2S2 — CID 19356009

IUPAC4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2S2/c1-27-14-8-5-11(9-13(14)19)15-16(23-24-17(15)18(20,21)22)10-3-6-12(7-4-10)28(2,25)26/h3-9H,1-2H3,(H,23,24)
InChIKeyHABZRFORGSFPRS-UHFFFAOYSA-N
MW446.90 g/mol
LogP5.54
Rot. Bonds4

About 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 19356009) has the molecular formula C18H14ClF3N2O2S2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID19356009
Molecular FormulaC18H14ClF3N2O2S2
Molecular Weight446.90 g/mol
Exact Mass446.01
IUPAC Name4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2S2/c1-27-14-8-5-11(9-13(14)19)15-16(23-24-17(15)18(20,21)22)10-3-6-12(7-4-10)28(2,25)26/h3-9H,1-2H3,(H,23,24)
InChIKeyHABZRFORGSFPRS-UHFFFAOYSA-N
XLogP5.54
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222
3-(4-Chlorophenyl)-5-[4-(methylsulfanyl)phenyl]-1H-pyrazole
CID 67757957
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 17817049
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 18914515
4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355193
4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355208
4-[4-(4-chlorophenyl)-5-(difluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355229
4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355256
4-[4-(2-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355261
4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355283
4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355289
4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355295

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 19356009) is 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is CSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is HABZRFORGSFPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S2/c1-27-14-8-5-11(9-13(14)19)15-16(23-24-17(15)18(20,21)22)10-3-6-12(7-4-10)28(2,25)26/h3-9H,1-2H3,(H,23,24).
What are the key properties of 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 446.90 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 19356009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).