5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole

C27H21F6N3O2S2 — CID 176730430

IUPAC5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N3CC(SC(F)(F)F)(c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C27H21F6N3O2S2/c1-18-7-9-19(10-8-18)23-15-24(26(28,29)30)34-36(23)21-11-13-22(14-12-21)40(37,38)35-16-25(17-35,39-27(31,32)33)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3
InChIKeyGMXAIAXPININQB-UHFFFAOYSA-N
MW597.61 g/mol
LogP7.02
Rot. Bonds6

About 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole

5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 176730430) has the molecular formula C27H21F6N3O2S2 and a molecular weight of 597.61 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole
PubChem CID176730430
Molecular FormulaC27H21F6N3O2S2
Molecular Weight597.61 g/mol
Exact Mass597.10
IUPAC Name5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N3CC(SC(F)(F)F)(c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C27H21F6N3O2S2/c1-18-7-9-19(10-8-18)23-15-24(26(28,29)30)34-36(23)21-11-13-22(14-12-21)40(37,38)35-16-25(17-35,39-27(31,32)33)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3
InChIKeyGMXAIAXPININQB-UHFFFAOYSA-N
XLogP7.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone
CID 176730429
N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 56833773
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
(Z)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzenecarboximidate
CID 172676023
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 167541244
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139199317

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole (CID 176730430) is 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N3CC(SC(F)(F)F)(c4ccccc4)C3)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is GMXAIAXPININQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O2S2/c1-18-7-9-19(10-8-18)23-15-24(26(28,29)30)34-36(23)21-11-13-22(14-12-21)40(37,38)35-16-25(17-35,39-27(31,32)33)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3.
What are the key properties of 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole?
5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 597.61 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 176730430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).