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

C25H20ClF3N2O3 — CID 137183252

IUPAC5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCCc1ccc(Oc2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N2O3/c1-2-15-5-9-18(10-6-15)34-23-22(30-31-24(23)25(27,28)29)20-12-11-19(13-21(20)32)33-14-16-3-7-17(26)8-4-16/h3-13,32H,2,14H2,1H3,(H,30,31)
InChIKeyJTTDNXQDEAASFM-UHFFFAOYSA-N
MW488.89 g/mol
LogP7.39
Rot. Bonds7

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

5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 137183252) has the molecular formula C25H20ClF3N2O3 and a molecular weight of 488.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID137183252
Molecular FormulaC25H20ClF3N2O3
Molecular Weight488.89 g/mol
Exact Mass488.11
IUPAC Name5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCCc1ccc(Oc2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N2O3/c1-2-15-5-9-18(10-6-15)34-23-22(30-31-24(23)25(27,28)29)20-12-11-19(13-21(20)32)33-14-16-3-7-17(26)8-4-16/h3-13,32H,2,14H2,1H3,(H,30,31)
InChIKeyJTTDNXQDEAASFM-UHFFFAOYSA-N
XLogP7.39
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 137183252) is 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CCc1ccc(Oc2c(-c3ccc(OCc4ccc(Cl)cc4)cc3O)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is JTTDNXQDEAASFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3/c1-2-15-5-9-18(10-6-15)34-23-22(30-31-24(23)25(27,28)29)20-12-11-19(13-21(20)32)33-14-16-3-7-17(26)8-4-16/h3-13,32H,2,14H2,1H3,(H,30,31).
What are the key properties of 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 488.89 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 137183252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).