4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol

C25H20ClF3N2O4S — CID 57470281

IUPAC4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol
SMILESCc1cc(S(=O)(=O)c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)c(C)c2)ccc1O
InChIInChI=1S/C25H20ClF3N2O4S/c1-15-11-18(7-9-22(15)32)36(33,34)19-8-10-23(16(2)12-19)35-14-17-13-24(25(27,28)29)30-31(17)21-6-4-3-5-20(21)26/h3-13,32H,14H2,1-2H3
InChIKeyVICMSMUCLOBUDD-UHFFFAOYSA-N
MW536.96 g/mol
LogP6.28
Rot. Bonds6

About 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol

4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol (PubChem CID 57470281) has the molecular formula C25H20ClF3N2O4S and a molecular weight of 536.96 g/mol. Its IUPAC name is 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol.

Molecular Properties

Compound Name4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol
PubChem CID57470281
Molecular FormulaC25H20ClF3N2O4S
Molecular Weight536.96 g/mol
Exact Mass536.08
IUPAC Name4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol
SMILESCc1cc(S(=O)(=O)c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)c(C)c2)ccc1O
InChIInChI=1S/C25H20ClF3N2O4S/c1-15-11-18(7-9-22(15)32)36(33,34)19-8-10-23(16(2)12-19)35-14-17-13-24(25(27,28)29)30-31(17)21-6-4-3-5-20(21)26/h3-13,32H,14H2,1-2H3
InChIKeyVICMSMUCLOBUDD-UHFFFAOYSA-N
XLogP6.28
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.96
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol?
The IUPAC name of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol (CID 57470281) is 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol.
What is the SMILES notation for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol?
The canonical SMILES for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol is Cc1cc(S(=O)(=O)c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)c(C)c2)ccc1O.
What is the InChIKey of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol?
The InChIKey is VICMSMUCLOBUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O4S/c1-15-11-18(7-9-22(15)32)36(33,34)19-8-10-23(16(2)12-19)35-14-17-13-24(25(27,28)29)30-31(17)21-6-4-3-5-20(21)26/h3-13,32H,14H2,1-2H3.
What are the key properties of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol?
4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol has a molecular weight of 536.96 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol is sourced from PubChem (CID 57470281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).