5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

C26H22ClF3N2O3 — CID 137183249

IUPAC5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCCc1ccc(Oc2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C26H22ClF3N2O3/c1-3-16-6-10-19(11-7-16)35-24-23(31-32(2)25(24)26(28,29)30)21-13-12-20(14-22(21)33)34-15-17-4-8-18(27)9-5-17/h4-14,33H,3,15H2,1-2H3
InChIKeyHLJMXSUEYRYBGG-UHFFFAOYSA-N
MW502.92 g/mol
LogP7.40
Rot. Bonds7

About 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (PubChem CID 137183249) has the molecular formula C26H22ClF3N2O3 and a molecular weight of 502.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
PubChem CID137183249
Molecular FormulaC26H22ClF3N2O3
Molecular Weight502.92 g/mol
Exact Mass502.13
IUPAC Name5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCCc1ccc(Oc2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C26H22ClF3N2O3/c1-3-16-6-10-19(11-7-16)35-24-23(31-32(2)25(24)26(28,29)30)21-13-12-20(14-22(21)33)34-15-17-4-8-18(27)9-5-17/h4-14,33H,3,15H2,1-2H3
InChIKeyHLJMXSUEYRYBGG-UHFFFAOYSA-N
XLogP7.40
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (CID 137183249) is 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.
What is the SMILES notation for 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The canonical SMILES for 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is CCc1ccc(Oc2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)nn(C)c2C(F)(F)F)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The InChIKey is HLJMXSUEYRYBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3/c1-3-16-6-10-19(11-7-16)35-24-23(31-32(2)25(24)26(28,29)30)21-13-12-20(14-22(21)33)34-15-17-4-8-18(27)9-5-17/h4-14,33H,3,15H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol has a molecular weight of 502.92 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is sourced from PubChem (CID 137183249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).